diff --git "a/mlip_arena/tasks/diatomics/run.ipynb" "b/mlip_arena/tasks/diatomics/run.ipynb"
new file mode 100644--- /dev/null
+++ "b/mlip_arena/tasks/diatomics/run.ipynb"
@@ -0,0 +1,3060 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": 1,
+   "id": "3200850a-b8fb-4f50-9815-16ae8da0f942",
+   "metadata": {
+    "tags": []
+   },
+   "outputs": [
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "WARNING:root:Detected old config, converting to new format. Consider updating to avoid potential incompatibilities.\n",
+      "WARNING:root:Skipping scheduler setup. No training set found.\n"
+     ]
+    }
+   ],
+   "source": [
+    "import os\n",
+    "from pathlib import Path\n",
+    "\n",
+    "import numpy as np\n",
+    "import pandas as pd\n",
+    "from ase import Atom, Atoms\n",
+    "from ase.data import chemical_symbols, covalent_radii, vdw_alvarez\n",
+    "from ase.io import read, write\n",
+    "from pymatgen.core import Element\n",
+    "from scipy import stats\n",
+    "from tqdm.auto import tqdm\n",
+    "\n",
+    "from mlip_arena.models.utils import REGISTRY, MLIPEnum\n",
+    "\n",
+    "model_name = \"EquiformerV2(OC20)\"\n",
+    "\n",
+    "calc = MLIPEnum[model_name].value()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 2,
+   "id": "90887faa-1601-4c4c-9c44-d16731471d7f",
+   "metadata": {
+    "scrolled": true,
+    "tags": []
+   },
+   "outputs": [
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "369887c2a75d4a839bb9e2856f43c4bf",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/118 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='H2', pbc=True, cell=[7.4399999999999995, 7.441, 7.441999999999999], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "49c313763b7b4ca78dd0e9c76ccc8c09",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/356 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='He2', pbc=True, cell=[8.866, 8.866999999999999, 8.868], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "9b3dfaec15854b0e8ac1e96edeef9a64",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/429 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Li2', pbc=True, cell=[13.144000000000002, 13.145000000000001, 13.146000000000003], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "b9f5ad4ab8864959844f563b0ba9426d",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/593 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Be2', pbc=True, cell=[12.276, 12.277, 12.278], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "0061e8fee6824e5194fc230b55b157b0",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/565 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='B2', pbc=True, cell=[11.842, 11.843, 11.844000000000001], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "94a0585840ac452a83808f93a1c81c9d",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/550 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='C2', pbc=True, cell=[10.974, 10.975, 10.976], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "9b33f7d35250471b8dae290ed5e2e0db",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/510 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='N2', pbc=True, cell=[10.292, 10.293, 10.294], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "7d99182316b446948f9ef57319c1e1d5",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/479 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='O2', pbc=True, cell=[9.3, 9.301, 9.302000000000001], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "1ed9abdb5acf4eb68061f9013de27a3c",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/432 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='F2', pbc=True, cell=[9.052, 9.052999999999999, 9.054], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "139f068533694029aeb8c2aa65585d24",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/424 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Ne2', pbc=True, cell=[9.796000000000001, 9.797, 9.798000000000002], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "c62aece4979148eb8f97652dc13ecf03",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/460 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Na2', pbc=True, cell=[15.5, 15.501, 15.502], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "9d51da0db0d04cf69640cbe2543be19a",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/692 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Mg2', pbc=True, cell=[15.562, 15.562999999999999, 15.564], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "5a93839d81694e368d9f0397a85f8349",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/707 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Al2', pbc=True, cell=[13.950000000000001, 13.951, 13.952000000000002], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "7081441204f7428f95a90d8ea77fd887",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/637 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Si2', pbc=True, cell=[13.578, 13.578999999999999, 13.58], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "639b989121de47a593e026b969d5d364",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/623 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='P2', pbc=True, cell=[11.78, 11.780999999999999, 11.782], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "ed98f022c8be424cb1ab6ec6b3202ebb",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/535 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='S2', pbc=True, cell=[11.718, 11.719, 11.72], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "bd45b179f2e44f4196652916c7a6e1b3",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/533 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Cl2', pbc=True, cell=[11.284, 11.285, 11.286000000000001], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "94cc6eb0ca684a66862e3fa8bbde6486",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/513 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Ar2', pbc=True, cell=[11.346, 11.347, 11.348], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "2b240937ac0840b1baeae1e6640f65e1",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/514 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='K2', pbc=True, cell=[16.926000000000002, 16.927000000000003, 16.928], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "107431445bc449fa8e05d76f38e24ba5",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/746 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Ca2', pbc=True, cell=[16.244, 16.245, 16.246], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "5dd6f8e61d914bb29575b7c8787a2d8f",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/724 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Sc2', pbc=True, cell=[15.996, 15.997, 15.998000000000001], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "3a104bae76f449e49596fefbe8622510",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/714 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Ti2', pbc=True, cell=[15.252, 15.253, 15.254000000000001], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "8d06a848b8954ef89f249ab0ff2c050a",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/682 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='V2', pbc=True, cell=[15.004, 15.004999999999999, 15.006], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "6533c1992bd145498b914eddaa439458",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/673 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Cr2', pbc=True, cell=[15.190000000000001, 15.191, 15.192000000000002], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "99e05bc1d56240ff9eba9fdaadffe5a9",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/690 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Mn2', pbc=True, cell=[15.190000000000001, 15.191, 15.192000000000002], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "9b8186d0950d42f490afb1a0b1992a7f",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/690 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Fe2', pbc=True, cell=[15.128, 15.129, 15.13], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "4da0b4b0f44842ed8c0f3a5bc930748d",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/690 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Co2', pbc=True, cell=[14.879999999999999, 14.880999999999998, 14.882], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "1c763f1cc7fc41a3ab9229c09bef82b2",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/681 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Ni2', pbc=True, cell=[14.879999999999999, 14.880999999999998, 14.882], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "116ff3d8d56543bfbcfd2ae5765b0086",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/681 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Cu2', pbc=True, cell=[14.756, 14.757, 14.758000000000001], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "fde036093cce48b9b92bf4d6d36d2153",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/671 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Zn2', pbc=True, cell=[14.818000000000001, 14.819, 14.820000000000002], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "c1e073cd73cf4aa3bbc0d41575d7a9ee",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/679 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Ga2', pbc=True, cell=[14.383999999999999, 14.384999999999998, 14.386], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "cb7a2e3600c143c38b665167002a16ea",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/658 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Ge2', pbc=True, cell=[14.198, 14.199, 14.200000000000001], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "4a4b22ca606240feb7a9eca83b320e2d",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/649 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='As2', pbc=True, cell=[11.655999999999999, 11.656999999999998, 11.658], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "70b7afef2a6b4f13b0d0a557ddd9391f",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/523 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Se2', pbc=True, cell=[11.284, 11.285, 11.286000000000001], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "017886f6220b4fdeb2e5eb51eba5c12a",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/504 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Br2', pbc=True, cell=[11.532000000000002, 11.533000000000001, 11.534000000000002], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "6e162d579cd1479694acbbe1ad202503",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/516 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Kr2', pbc=True, cell=[13.950000000000001, 13.951, 13.952000000000002], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "f6cec4bd4b3d4749a7a6a4014028681e",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/639 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Rb2', pbc=True, cell=[19.902, 19.903000000000002, 19.904], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "d22ac8f63a54423b8dad61c55baf1032",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/895 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Sr2', pbc=True, cell=[17.608, 17.609, 17.61], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "da596918a05b4aad9264eef3bc4e024a",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/782 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Y2', pbc=True, cell=[17.05, 17.051000000000002, 17.052], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "a0b9d0292c014223b7f953679a677a45",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/757 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Zr2', pbc=True, cell=[15.624, 15.625, 15.626000000000001], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "cf7503a77d7c4c9fa9d0d08ae15f2a57",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/693 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Nb2', pbc=True, cell=[15.872000000000002, 15.873000000000001, 15.874000000000002], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "5af26a7030844b7a996830c02d4b2861",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/711 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Mo2', pbc=True, cell=[15.190000000000001, 15.191, 15.192000000000002], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "37b9826d0190435b859d0bc4d29de6e6",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/682 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Tc2', pbc=True, cell=[15.128, 15.129, 15.13], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "611b052c1d2342a4a3632da18d52875e",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/682 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Ru2', pbc=True, cell=[15.252, 15.253, 15.254000000000001], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "0ec2367a8b5e4d2fb902d34d0325b0c9",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/689 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Rh2', pbc=True, cell=[15.128, 15.129, 15.13], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "c3fa28bcfc984e498c9ab2202850c2c3",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/685 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Pd2', pbc=True, cell=[13.33, 13.331, 13.332], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "4b88ed0ec46e47b5b004221d3532c44a",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/597 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Ag2', pbc=True, cell=[15.686, 15.687, 15.688], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "f68f0da24d21425b8bdd283312c5f97e",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/711 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Cd2', pbc=True, cell=[15.438000000000002, 15.439000000000002, 15.440000000000003], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "57aaef9090124d4e9ad4773fb5b51aa5",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/699 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='In2', pbc=True, cell=[15.066, 15.067, 15.068000000000001], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "bf525a58cdd546df8f0fa77fa85b3147",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/682 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Sn2', pbc=True, cell=[15.004, 15.004999999999999, 15.006], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "8b01be04509d44dda671f8d58b7d64c8",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/680 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Sb2', pbc=True, cell=[15.314000000000002, 15.315000000000001, 15.316000000000003], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "b8d5afa02f9d4383a034df1d4b49070f",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/696 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Te2', pbc=True, cell=[12.338000000000001, 12.339, 12.340000000000002], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "5f36557b54824fdba14ece96998c9f17",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/547 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='I2', pbc=True, cell=[12.648000000000001, 12.649000000000001, 12.650000000000002], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "fb940fa44873430987cf4150e59d087a",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/562 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Xe2', pbc=True, cell=[12.772, 12.773, 12.774000000000001], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "01212c06ff9e4529b99b8aa1e9956927",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/568 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Cs2', pbc=True, cell=[21.576, 21.577, 21.578], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "03218e5e76e14550b977f793b2e94b09",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/978 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Ba2', pbc=True, cell=[18.785999999999998, 18.787, 18.787999999999997], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "1237189041bc4a55858d0d2dad04f907",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/839 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='La2', pbc=True, cell=[18.476, 18.477, 18.477999999999998], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "c7ede19e9cfe44a99086e5d6d8d85378",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/823 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Ce2', pbc=True, cell=[17.855999999999998, 17.857, 17.857999999999997], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "c5a1024a88f84aa18046b1d5773b15e7",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/792 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Pr2', pbc=True, cell=[18.104, 18.105, 18.105999999999998], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "4c1ca4b345214ba38d8f9203409d4050",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/805 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Nd2', pbc=True, cell=[18.290000000000003, 18.291000000000004, 18.292], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "c91522722c344188a98a88f164e0d7b2",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/814 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Pm2', pbc=True, cell=[12.0, 12.001, 12.002], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "07e8b01c286542db826908c927da6a13",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/500 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Sm2', pbc=True, cell=[17.98, 17.981, 17.982], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "8470a3fa75ba4cb992495b2de925f7b1",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/800 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Eu2', pbc=True, cell=[17.794, 17.795, 17.796], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "4491b20d4f054bb885cd023e45edcab9",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/790 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Gd2', pbc=True, cell=[17.546, 17.547, 17.548], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "0d8e5a1fb31b4903915d064b3abddd1d",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/779 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Tb2', pbc=True, cell=[17.298000000000002, 17.299000000000003, 17.3], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "1f29a2fe75db45a7997c53aa69211019",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/767 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Dy2', pbc=True, cell=[17.794, 17.795, 17.796], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "c7ff46e89cc246d18f16108fe482b9ad",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/793 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Ho2', pbc=True, cell=[17.422, 17.423000000000002, 17.424], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "8230046992aa40d9929cc2f4a9d4dd77",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/775 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Er2', pbc=True, cell=[17.546, 17.547, 17.548], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "40d79b7eace04cfc9fdc3361ec797601",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/782 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Tm2', pbc=True, cell=[17.298000000000002, 17.299000000000003, 17.3], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "6765a52d1f8a47b28ec3de0e7621c799",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/769 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Yb2', pbc=True, cell=[17.36, 17.361, 17.362], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "30a8b6e7bf92478f922c6b613306663f",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/774 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Lu2', pbc=True, cell=[16.988000000000003, 16.989000000000004, 16.990000000000002], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "0cd262da6a9c4720b46c3dce5b8afc99",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/755 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Hf2', pbc=True, cell=[16.306, 16.307000000000002, 16.308], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "dc722b3adcb44aa19049128fafb1293e",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/727 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Ta2', pbc=True, cell=[15.686, 15.687, 15.688], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "15b62992baab460a864cf48ff6b04a62",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/699 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='W2', pbc=True, cell=[15.934, 15.934999999999999, 15.936], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "652b98f46fa64dbb94756fa6cb72b7cc",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/715 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Re2', pbc=True, cell=[15.438000000000002, 15.439000000000002, 15.440000000000003], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "7658a847edea48ed8aab550746e6c0fe",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/696 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Os2', pbc=True, cell=[15.376, 15.376999999999999, 15.378], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "3294a2f27aa44b86b514e249c132452a",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/696 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Ir2', pbc=True, cell=[14.942000000000002, 14.943000000000001, 14.944000000000003], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "1650a56edea4439793a6ed110fb855fb",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/676 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Pt2', pbc=True, cell=[14.198, 14.199, 14.200000000000001], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "268d39ea2f944c56aca353a30d0cad45",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/641 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Au2', pbc=True, cell=[14.383999999999999, 14.384999999999998, 14.386], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "59627551ccdc44c9bef5aeefb1a363ad",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/651 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Hg2', pbc=True, cell=[15.190000000000001, 15.191, 15.192000000000002], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "95c45dcefe6548fca2885aed13cd0031",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/693 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Tl2', pbc=True, cell=[15.314000000000002, 15.315000000000001, 15.316000000000003], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "438dabde17a143e8b836acb46c1d3918",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/693 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Pb2', pbc=True, cell=[16.12, 16.121000000000002, 16.122], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "e56bf056e1a541b2b3f71847696d87ee",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/733 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Bi2', pbc=True, cell=[15.748000000000001, 15.749, 15.750000000000002], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "12f8e167f3e3482cba465ed54e4e6887",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/713 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Po2', pbc=True, cell=[12.0, 12.001, 12.002], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "15c104b3c60a4702a511325c99879c28",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/530 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='At2', pbc=True, cell=[12.0, 12.001, 12.002], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "a5789d2825aa4a6a87baf47cb096f3fc",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/525 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Rn2', pbc=True, cell=[12.0, 12.001, 12.002], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "03063b4d44254a729a7405a9a8d84c70",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/525 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Fr2', pbc=True, cell=[12.0, 12.001, 12.002], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "2dba6c81a7c4420ba1c73111d26dc5ee",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/500 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Ra2', pbc=True, cell=[12.0, 12.001, 12.002], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "7eafe5778fe142019719bc6a602b3b45",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/500 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Ac2', pbc=True, cell=[17.36, 17.361, 17.362], calculator=SinglePointCalculator(...))\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "feeb303d262042f48740e09e9ee6e63c",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/768 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='Th2', pbc=True, cell=[18.166, 18.167, 18.168])\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "1714311ae6f541b8af396ba929619b56",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/808 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
+      "Atoms(symbols='Pa2', pbc=True, cell=[17.855999999999998, 17.857, 17.857999999999997])\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "ab7d607c7217458eb53eaa7b7accf6b7",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/792 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
+      "Atoms(symbols='U2', pbc=True, cell=[16.802, 16.803, 16.804])\n"
+     ]
+    },
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [64,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [65,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [66,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [67,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [68,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [69,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [70,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [71,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [72,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [73,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [74,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [75,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [76,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [77,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [78,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [79,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [80,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [81,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [82,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [83,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [84,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [85,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [86,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [87,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [88,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [89,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [90,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [91,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [92,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [93,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [94,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [95,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [32,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [33,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [34,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [35,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [36,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [37,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [38,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [39,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [40,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [41,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [42,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [43,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [44,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [45,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [46,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [47,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [48,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [49,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [50,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [51,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [52,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [53,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [54,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [55,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [56,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [57,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [58,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [59,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [60,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [61,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [62,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [63,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [96,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [97,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [98,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [99,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [100,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [101,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [102,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [103,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [104,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [105,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [106,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [107,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [108,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [109,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [110,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [111,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [112,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [113,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [114,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [115,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [116,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [117,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [118,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [119,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [120,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [121,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [122,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [123,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [124,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [125,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [126,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [127,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [0,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [1,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [2,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [3,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [4,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [5,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [6,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [7,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [8,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [9,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [10,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [11,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [12,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [13,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [14,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [15,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [16,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [17,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [18,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [19,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [20,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [21,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [22,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [23,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [24,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [25,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [26,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [27,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [28,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [29,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [30,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n",
+      "../aten/src/ATen/native/cuda/Indexing.cu:1237: indexSelectSmallIndex: block: [0,0,0], thread: [31,0,0] Assertion `srcIndex < srcSelectDimSize` failed.\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "ca1f8486169847478d779ce93faa155c",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/742 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
+      "Atoms(symbols='Np2', pbc=True, cell=[17.483999999999998, 17.485, 17.485999999999997])\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "55494155d4cb4c8d9ba701f95a005999",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/779 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
+      "Atoms(symbols='Pu2', pbc=True, cell=[17.422, 17.423000000000002, 17.424])\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "9e8141fdafc24ab4943e51129c13c0fd",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/777 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
+      "Atoms(symbols='Am2', pbc=True, cell=[17.546, 17.547, 17.548])\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "f8021cbe5a42488798642d455ac5bf4d",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/787 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
+      "Atoms(symbols='Cm2', pbc=True, cell=[18.91, 18.911, 18.912])\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "9c86275b258549d482b9718465820cb3",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/860 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
+      "Atoms(symbols='Bk2', pbc=True, cell=[21.08, 21.081, 21.081999999999997])\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "b236798ee57d4100a904c7d163ca41a8",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/1044 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
+      "Atoms(symbols='Cf2', pbc=True, cell=[18.91, 18.911, 18.912])\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "eb0068e5944c48729646c6577ed60e08",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/935 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
+      "Atoms(symbols='Es2', pbc=True, cell=[16.740000000000002, 16.741000000000003, 16.742])\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "07fd96a912874a83a8bae27cc0a569f0",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/827 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
+      "Atoms(symbols='Fm2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "34f8d1058783470aa891409656ed75d2",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/590 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
+      "Atoms(symbols='Md2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "9f8f687c8bab45869b749aa3e668c890",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/590 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
+      "Atoms(symbols='No2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "bd017f1152934ce79927791ec7374f4b",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/590 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
+      "Atoms(symbols='Lr2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "96349229e8964cb1a9f8696060668b62",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/590 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
+      "Atoms(symbols='Rf2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "9b67bbbd67bd4b87834f93f665ff09a4",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/590 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
+      "Atoms(symbols='Db2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "39b4c6459b854896b884307ea152c9e9",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/590 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
+      "Atoms(symbols='Sg2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "10cf6e57435a4d85a7a49c3e2c28a9ae",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/590 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
+      "Atoms(symbols='Bh2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "76ca1aa2e3404667987c12e22682db0b",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/590 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
+      "Atoms(symbols='Hs2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "fb00cd19567e436b8db802bcabf71398",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/590 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
+      "Atoms(symbols='Mt2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "0dbce3e07cb148ad94681b70caa30ffc",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/590 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
+      "Atoms(symbols='Ds2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "89e11f0bdbf34d15aa117ea96a31cb93",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/590 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
+      "Atoms(symbols='Rg2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "7e45470145cc420a9e2ec8c742ae531d",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/590 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
+      "Atoms(symbols='Cn2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "ee9036f26458472786c7e0ac9d08e746",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/590 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
+      "Atoms(symbols='Nh2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "7a708943975a40678d2202c43c3ef691",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/590 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
+      "Atoms(symbols='Fl2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "afb2a3a6e58b4b6595b90170e74eabe2",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/590 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
+      "Atoms(symbols='Mc2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "056fc56c2899412cbe291513d1f82dbe",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/590 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
+      "Atoms(symbols='Lv2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "967172d7e9d1410d9a4efc015f039dbe",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/590 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
+      "Atoms(symbols='Ts2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "8035c83802ee4e19a4ce004470b50ea4",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/590 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n",
+      "Atoms(symbols='Og2', pbc=True, cell=[12.0, 12.001, 12.002])\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "195236ad3f85477598ed2c118f2939d1",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/590 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "CUDA error: device-side assert triggered\n",
+      "CUDA kernel errors might be asynchronously reported at some other API call, so the stacktrace below might be incorrect.\n",
+      "For debugging consider passing CUDA_LAUNCH_BLOCKING=1.\n",
+      "Compile with `TORCH_USE_CUDA_DSA` to enable device-side assertions.\n",
+      "\n"
+     ]
+    }
+   ],
+   "source": [
+    "for symbol in tqdm(chemical_symbols[1:]):\n",
+    "\n",
+    "    s = set([symbol])\n",
+    "\n",
+    "    if \"X\" in s:\n",
+    "        continue\n",
+    "\n",
+    "    try:\n",
+    "        atom = Atom(symbol)\n",
+    "        rmin = min(covalent_radii[atom.number] * 0.5, 1.0)\n",
+    "        rvdw = vdw_alvarez.vdw_radii[atom.number] if atom.number < len(vdw_alvarez.vdw_radii) else np.nan\n",
+    "        rmax = 3.1 * rvdw if not np.isnan(rvdw) else 6\n",
+    "        rstep = 0.01 #if rmin < 1 else 0.4\n",
+    "\n",
+    "        a = 2 * rmax\n",
+    "\n",
+    "        npts = int((rmax - rmin)/rstep)\n",
+    "\n",
+    "        rs = np.linspace(rmin, rmax, npts)\n",
+    "        e = np.zeros_like(rs)\n",
+    "\n",
+    "        da = symbol + symbol\n",
+    "\n",
+    "        out_dir = Path(REGISTRY[model_name][\"family\"]) / str(da)\n",
+    "\n",
+    "        os.makedirs(out_dir, exist_ok=True)\n",
+    "\n",
+    "        skip = 0\n",
+    "\n",
+    "        element = Element(symbol)\n",
+    "\n",
+    "        try:\n",
+    "            m = element.valence[1]\n",
+    "            if element.valence == (0, 2):\n",
+    "                m = 0\n",
+    "        except:\n",
+    "            m = 0\n",
+    "\n",
+    "\n",
+    "        r = rs[0]\n",
+    "\n",
+    "        positions = [\n",
+    "            [a/2-r/2, a/2, a/2],\n",
+    "            [a/2+r/2, a/2, a/2],\n",
+    "        ]\n",
+    "\n",
+    "        traj_fpath = out_dir / f\"{model_name}.extxyz\"\n",
+    "\n",
+    "        if traj_fpath.exists():\n",
+    "            traj = read(traj_fpath, index=\":\")\n",
+    "            skip = len(traj)\n",
+    "            atoms = traj[-1]\n",
+    "        else:\n",
+    "            # Create the unit cell with two atoms\n",
+    "            atoms = Atoms(\n",
+    "                da,\n",
+    "                positions=positions,\n",
+    "                # magmoms=magmoms,\n",
+    "                cell=[a, a+0.001, a+0.002],\n",
+    "                pbc=True\n",
+    "            )\n",
+    "\n",
+    "        print(atoms)\n",
+    "\n",
+    "        calc = calc\n",
+    "\n",
+    "        atoms.calc = calc\n",
+    "\n",
+    "        for i, r in enumerate(tqdm(rs)):\n",
+    "\n",
+    "            if i < skip:\n",
+    "                continue\n",
+    "\n",
+    "            positions = [\n",
+    "                [a/2-r/2, a/2, a/2],\n",
+    "                [a/2+r/2, a/2, a/2],\n",
+    "            ]\n",
+    "\n",
+    "            # atoms.set_initial_magnetic_moments(magmoms)\n",
+    "\n",
+    "            atoms.set_positions(positions)\n",
+    "\n",
+    "            e[i] = atoms.get_potential_energy()\n",
+    "\n",
+    "            write(traj_fpath, atoms, append=\"a\")\n",
+    "    except Exception as e:\n",
+    "        print(e)\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 4,
+   "id": "a0ac2c09-370b-4fdd-bf74-ea5c4ade0215",
+   "metadata": {
+    "tags": []
+   },
+   "outputs": [
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "d47aae6dd71642049e2784e703609b0a",
+       "version_major": 2,
+       "version_minor": 0
+      },
+      "text/plain": [
+       "  0%|          | 0/118 [00:00<?, ?it/s]"
+      ]
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    }
+   ],
+   "source": [
+    "\n",
+    "\n",
+    "df = pd.DataFrame(columns=[\"name\", \"method\", \"R\", \"E\", \"F\", \"S^2\", \"spearman-repulsion\", \"spearman-attraction\"])\n",
+    "\n",
+    "for symbol in tqdm(chemical_symbols[1:]):\n",
+    "\n",
+    "    da = symbol + symbol\n",
+    "\n",
+    "    out_dir = Path(REGISTRY[model_name][\"family\"]) / da\n",
+    "\n",
+    "    traj_fpath = out_dir / f\"{model_name}.extxyz\"\n",
+    "\n",
+    "\n",
+    "    if traj_fpath.exists():\n",
+    "        traj = read(traj_fpath, index=\":\")\n",
+    "    else:\n",
+    "        continue\n",
+    "\n",
+    "    Rs, Es, Fs, S2s = [], [], [], []\n",
+    "    for atoms in traj:\n",
+    "\n",
+    "        vec = atoms.positions[1] - atoms.positions[0]\n",
+    "        r = np.linalg.norm(vec)\n",
+    "        e = atoms.get_potential_energy()\n",
+    "        f = np.inner(vec/r, atoms.get_forces()[1])\n",
+    "        # s2 = np.mean(np.power(atoms.get_magnetic_moments(), 2))\n",
+    "\n",
+    "        Rs.append(r)\n",
+    "        Es.append(e)\n",
+    "        Fs.append(f)\n",
+    "        # S2s.append(s2)\n",
+    "\n",
+    "    rs = np.array(Rs)\n",
+    "    es = np.array(Es)\n",
+    "    fs = np.array(Fs)\n",
+    "\n",
+    "    indices = np.argsort(rs)[::-1]\n",
+    "    rs = rs[indices]\n",
+    "    es = es[indices]\n",
+    "    fs = fs[indices]\n",
+    "\n",
+    "    iminf = np.argmin(fs)\n",
+    "    imine = np.argmin(es)\n",
+    "\n",
+    "    data = {\n",
+    "        \"name\": da,\n",
+    "        \"method\": model_name,\n",
+    "        \"R\": Rs,\n",
+    "        \"E\": Es,\n",
+    "        \"F\": Fs,\n",
+    "        \"S^2\": S2s,\n",
+    "        \"spearman-descending-force\": stats.spearmanr(rs[iminf:], fs[iminf:]).statistic,\n",
+    "        \"spearman-ascending-force\": stats.spearmanr(rs[:iminf], fs[:iminf]).statistic,\n",
+    "        \"spearman-repulsion-energy\": stats.spearmanr(rs[imine:], es[imine:]).statistic,\n",
+    "        \"spearman-attraction-energy\": stats.spearmanr(rs[:imine], es[:imine]).statistic,\n",
+    "    }\n",
+    "\n",
+    "    df = pd.concat([df, pd.DataFrame([data])], ignore_index=True)\n",
+    "\n",
+    "\n",
+    "json_fpath = Path(REGISTRY[model_name][\"family\"]) / \"homonuclear-diatomics.json\"\n",
+    "\n",
+    "if json_fpath.exists():\n",
+    "    df0 = pd.read_json(json_fpath)\n",
+    "    df = pd.concat([df0, df], ignore_index=True)\n",
+    "    df.drop_duplicates(inplace=True, subset=[\"name\", \"method\"])\n",
+    "\n",
+    "df.to_json(json_fpath, orient=\"records\")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "e0dd4367-3dca-440f-a7a9-7fdd84183f2c",
+   "metadata": {
+    "tags": []
+   },
+   "outputs": [],
+   "source": [
+    "df"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "4e6ae884-89f3-43f2-8fd9-19bf00c91566",
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "mlip-arena",
+   "language": "python",
+   "name": "mlip-arena"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.11.8"
+  },
+  "widgets": {
+   "application/vnd.jupyter.widget-state+json": {
+    "state": {},
+    "version_major": 2,
+    "version_minor": 0
+   }
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 5
+}