diff --git "a/mlip_arena/tasks/diatomics/run.ipynb" "b/mlip_arena/tasks/diatomics/run.ipynb" --- "a/mlip_arena/tasks/diatomics/run.ipynb" +++ "b/mlip_arena/tasks/diatomics/run.ipynb" @@ -2,7 +2,7 @@ "cells": [ { "cell_type": "code", - "execution_count": 1, + "execution_count": 3, "id": "3200850a-b8fb-4f50-9815-16ae8da0f942", "metadata": { "tags": [] @@ -21,13 +21,9 @@ "from scipy import stats\n", "from tqdm.auto import tqdm\n", "\n", - "from mlip_arena.models.utils import REGISTRY, MLIPEnum\n", - "\n", - "%matplotlib inline\n", + "from mlip_arena.models import MLIPEnum, REGISTRY\n", "\n", - "# model_name = \"MACE-MP(M)\"\n", - "\n", - "# calc = MLIPEnum[model_name].value()" + "%matplotlib inline" ] }, { @@ -43,23 +39,20 @@ "name": "stdout", "output_type": "stream", "text": [ - "========== eSCN(OC20) ==========\n" + "========== eqV2(OMat) ==========\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ - "WARNING:root:Detected old config, converting to new format. Consider updating to avoid potential incompatibilities.\n", - "WARNING:root:Couldn't modify the submission pickle with error: [Errno 2] No such file or directory: '/checkpoint/zitnick/ocp_logs/4486283/30683411_submitted.pkl'\n", - "/pscratch/sd/c/cyrusyc/.conda/mlip-arena/lib/python3.11/site-packages/fairchem/core/modules/normalization/normalizer.py:69: UserWarning: To copy construct from a tensor, it is recommended to use sourceTensor.clone().detach() or sourceTensor.clone().detach().requires_grad_(True), rather than torch.tensor(sourceTensor).\n", - " \"mean\": torch.tensor(state_dict[\"mean\"]),\n" + "WARNING:root:Couldn't modify the submission pickle with error: [Errno 2] No such file or directory: '/fsx-ocp-med/lbluque/logs/omat-alex-mp/S2EFS/train/4460394/32006266_submitted.pkl'\n" ] }, { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "24eab286853845a9adc00bf1b005fe96", + "model_id": "e77f2270a8f34d81b65cab9852bab94c", "version_major": 2, "version_minor": 0 }, @@ -74,13 +67,13 @@ "name": "stdout", "output_type": "stream", "text": [ - "Atoms(symbols='H2', pbc=True, cell=[7.4399999999999995, 7.441, 7.441999999999999])\n" + "Atoms(symbols='H2', pbc=True, cell=[7.4399999999999995, 7.441, 7.441999999999999], calculator=SinglePointCalculator(...))\n" ] }, { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "9ccd4691d8444d92aee01824ac31c279", + "model_id": "33161320d6e5493ab57a0848eb1395a5", "version_major": 2, "version_minor": 0 }, @@ -95,13 +88,13 @@ "name": "stdout", "output_type": "stream", "text": [ - "Atoms(symbols='He2', pbc=True, cell=[8.866, 8.866999999999999, 8.868])\n" + "Atoms(symbols='He2', pbc=True, cell=[8.866, 8.866999999999999, 8.868], calculator=SinglePointCalculator(...))\n" ] }, { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "021844151e0748cab81beb127dce87d9", + "model_id": "4109a21a613a448a94f4667dd7383747", "version_major": 2, "version_minor": 0 }, @@ -122,7 +115,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "0351d3f8e0234361ae62ab84d59a625a", + "model_id": "5c0588112db2428bac40c25c24530e67", "version_major": 2, "version_minor": 0 }, @@ -143,7 +136,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "1af3ab5e3cfa470597b1b0b00f4ea89e", + "model_id": "cc5d8bcc3a49475fb01984ca4c768bee", "version_major": 2, "version_minor": 0 }, @@ -164,7 +157,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "cd070b6565634a87bac75970ac988db9", + "model_id": "66d7e64e73394dc39a66ab3596fec3ca", "version_major": 2, "version_minor": 0 }, @@ -185,7 +178,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "ad1a090228244cd89a40f0dcae83baac", + "model_id": "8a6fa1e6419b4987ac7430e62b76234d", "version_major": 2, "version_minor": 0 }, @@ -206,7 +199,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "2d15b033ce7e463ca30c1edf770e554d", + "model_id": "ef48b0b0e9904154823ab0d01bd44376", "version_major": 2, "version_minor": 0 }, @@ -227,7 +220,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "a47ba796ac0d43f49bb9a6a372533408", + "model_id": "cafa0ec9fa784f25a2f64d8c76496593", "version_major": 2, "version_minor": 0 }, @@ -248,7 +241,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "641dfc50acee41d89321000de0472249", + "model_id": "21d27eaeee9848798b9f819da5326c05", "version_major": 2, "version_minor": 0 }, @@ -269,7 +262,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "0fb90f08d0114d66b42e277570075867", + "model_id": "f1a5036eebaa4e7c9601bc2ded6e7347", "version_major": 2, "version_minor": 0 }, @@ -290,7 +283,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "0e301092e4a441f9b1bd88b0612d4fa7", + "model_id": "759939e385084be58faa4e41c6cc2648", "version_major": 2, "version_minor": 0 }, @@ -311,7 +304,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "3da0910f4f7648c4a2698da360d606c7", + "model_id": "96a4ffb0515f45539e6de783c39cd398", "version_major": 2, "version_minor": 0 }, @@ -332,7 +325,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "4fb4bcc42863455698e74a6543d13797", + "model_id": "592e2b487edd47c1b0a4165064533689", "version_major": 2, "version_minor": 0 }, @@ -353,7 +346,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "7973fdc719574ca2ab1097efacc35bfb", + "model_id": "4f5ee68259a64c76beda1adc163a6cbd", "version_major": 2, "version_minor": 0 }, @@ -374,7 +367,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "dccf29b383d64c0cb120c8f72763bd98", + "model_id": "cb5f6ecb3ca74d50b75430a0c388ad6f", "version_major": 2, "version_minor": 0 }, @@ -395,7 +388,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "ea09c6aac7d84c339dbaddda3853b9e2", + "model_id": "25b6bd606d7347ccbbc065dbac275f71", "version_major": 2, "version_minor": 0 }, @@ -416,7 +409,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "5026400e316b4f9db2f641893c267440", + "model_id": "416c99cd3f864f419cd0184960a4155b", "version_major": 2, "version_minor": 0 }, @@ -437,7 +430,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "017a69b355da4410ae25801d630ac39b", + "model_id": "6bf463d79e45467bb5b64a129a86e03e", "version_major": 2, "version_minor": 0 }, @@ -458,7 +451,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "0d1e6e0bb1274281a3c4923583d5ef26", + "model_id": "e0197e568746415eb890d89cd0bbeaa3", "version_major": 2, "version_minor": 0 }, @@ -479,7 +472,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "83db27472a2b4b7c90b0ec38981cf8a0", + "model_id": "3acd1fa6108947b2bb14edf0999c89ab", "version_major": 2, "version_minor": 0 }, @@ -500,7 +493,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "282ef294f8a442068d4a29e7b7c28333", + "model_id": "bec7223da3404c3a9da1cffeba23286f", "version_major": 2, "version_minor": 0 }, @@ -521,7 +514,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "3afef0afbfaa49438e4aa91c171db434", + "model_id": "b25ebdf58a274614a1cecf32328f5164", "version_major": 2, "version_minor": 0 }, @@ -542,7 +535,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "aaecbf8fa3a04c8098655912e69a6b8d", + "model_id": "c5ce66b45fdd4bac8dd69caf7b6a8a6f", "version_major": 2, "version_minor": 0 }, @@ -563,7 +556,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "e70fa07b40274cd78d97888cf325187e", + "model_id": "b094adadc86849238da83396b6e818f3", "version_major": 2, "version_minor": 0 }, @@ -584,7 +577,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "c31f32587a7b4785a5ae8fc57a67a6a8", + "model_id": "60b9c56384d1403da19808c5b5410c40", "version_major": 2, "version_minor": 0 }, @@ -605,7 +598,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "56bd67b330db46d1b2c2a061a91382f4", + "model_id": "eb13c83599ac439a886b1b39ab9e3219", "version_major": 2, "version_minor": 0 }, @@ -626,7 +619,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "255f15d5e8e54211b9df002198d5edd2", + "model_id": "74d387a976ac45518667180f5f1d7dca", "version_major": 2, "version_minor": 0 }, @@ -647,7 +640,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "7506a894ef4e4837b1be7361c35171d9", + "model_id": "49a1583cdbc649729d9d30ba63c140d3", "version_major": 2, "version_minor": 0 }, @@ -668,7 +661,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "9dd100e193014415a7246477fb6510fd", + "model_id": "0e3c31876fed4ecdac47b797c62dc08e", "version_major": 2, "version_minor": 0 }, @@ -689,7 +682,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "62fb70fb1d1d40d080778d91f4e72586", + "model_id": "7f9e6fa0a05c4344bd68cf58f0a9816e", "version_major": 2, "version_minor": 0 }, @@ -710,7 +703,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "904220ce9932428fa052402e69ffdcad", + "model_id": "ad3c78bdf5af4d1fa90eab5f10ba2bde", "version_major": 2, "version_minor": 0 }, @@ -731,7 +724,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "ff0fe051c4044ace8fbeb5d2e94db0c6", + "model_id": "a7fdb11ede9544e59987eea70e559d86", "version_major": 2, "version_minor": 0 }, @@ -752,7 +745,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "bda6526e6fa04bad9b69112c7b73ada7", + "model_id": "c633a1308e304dae9dda69ad84a96989", "version_major": 2, "version_minor": 0 }, @@ -773,7 +766,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "8e77fbc41d244195b742bffa2670e945", + "model_id": "34b3b4bb2fbb40df91e7c2444b2ce942", "version_major": 2, "version_minor": 0 }, @@ -794,7 +787,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "8789d10a86d843b79ba4523da889f04b", + "model_id": "7ea332ea894447e5ae593a6cb1b56c7a", "version_major": 2, "version_minor": 0 }, @@ -815,7 +808,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "a0de3c3adc534efd94770361755963a6", + "model_id": "27f59e0b042745b89fa04a0df01201a0", "version_major": 2, "version_minor": 0 }, @@ -836,7 +829,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "fd8192ac694d4b3a99ca48302393790e", + "model_id": "10031ad6ac8446be81d9ee42aa7c630e", "version_major": 2, "version_minor": 0 }, @@ -857,7 +850,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "3e9cbac78b434f2196bb066f61bba487", + "model_id": "9b33442f8a80462f9e8cc8426fc933e8", "version_major": 2, "version_minor": 0 }, @@ -878,7 +871,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "17e1466cb09e422fb146edd954eb4db9", + "model_id": "964912428a9f4b6888e86e77a056a278", "version_major": 2, "version_minor": 0 }, @@ -889,6 +882,27 @@ "metadata": {}, "output_type": "display_data" }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Atoms(symbols='Zr2', pbc=True, cell=[15.624, 15.625, 15.626000000000001])\n" + ] + }, + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "99995c462de64ee886cd1ce508ca7b32", + "version_major": 2, + "version_minor": 0 + }, + "text/plain": [ + " 0%| | 0/623 [00:00S^2\n", " force-flip-times\n", " force-total-variation\n", + " force-jump\n", " energy-diff-flip-times\n", " energy-grad-norm-max\n", " energy-jump\n", " energy-total-variation\n", + " tortuosity\n", " conservation-deviation\n", " spearman-descending-force\n", " spearman-ascending-force\n", " spearman-repulsion-energy\n", " spearman-attraction-energy\n", - " tortuosity\n", - " force-jump\n", " \n", " \n", " \n", " \n", - " 118\n", + " 0\n", " HH\n", - " ALIGNN\n", + " eqV2(OMat)\n", " [3.7199999999999998, 3.70996794, 3.69993586, 3...\n", - " [-1.2249419689178467, -1.2238645553588867, -1....\n", - " [1.91e-06, 0.00826454, 0.00533009, -0.00355052...\n", + " [-2.0984511375427246, -2.095881462097168, -2.0...\n", + " [9.72e-06, 7.52e-06, 3.211e-05, 3.564e-05, 3.9...\n", " []\n", - " 29\n", - " 443.614255\n", - " 30\n", - " 40.656501\n", - " 4.074248\n", - " 13.676080\n", - " 2.022960\n", - " -0.200684\n", - " -0.119952\n", - " -0.986572\n", - " 0.844786\n", - " 1.797762\n", - " 458.210954\n", + " 2\n", + " 106.606564\n", + " 1.924082\n", + " 17\n", + " 93.241588\n", + " 0.564488\n", + " 18.840863\n", + " 1.555587\n", + " 2.842868\n", + " -0.994359\n", + " -0.072700\n", + " -0.992857\n", + " 0.431210\n", " \n", " \n", - " 119\n", + " 1\n", " HeHe\n", - " ALIGNN\n", + " eqV2(OMat)\n", " [4.433, 4.4229736200000005, 4.41294724, 4.4029...\n", - " [2.4748411178588867, 2.4748411178588867, 2.474...\n", - " [0.0, -1e-08, 0.0, 0.0, 1e-08, 0.0, 0.0, 0.0, ...\n", + " [0.5383987426757812, 0.5361838340759277, 0.536...\n", + " [-1.365e-05, -4.945e-05, -8.538e-05, -0.000155...\n", " []\n", - 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" 122\n", + " 4\n", " BB\n", - " ALIGNN\n", + " eqV2(OMat)\n", " [5.921000000000001, 5.91097088, 5.900941739999...\n", - " [0.6220548152923584, 0.6220548152923584, 0.622...\n", - " [0.0, 0.0, 1e-08, 0.0, 0.0, 1e-08, -1e-08, -1e...\n", + " [-1.388545036315918, -1.3869714736938477, -1.3...\n", + " [-7.486e-05, -0.00062429, -0.00124062, -0.0016...\n", " []\n", - " 35\n", - " 1811.413732\n", - " 36\n", - " 131.340791\n", - " 13.088368\n", - " 52.691856\n", - " 5.551787\n", - " 0.052632\n", - " -0.171460\n", - " -0.985024\n", - " 0.757880\n", - " 1.617372\n", - " 1799.183469\n", + " 1\n", + " 142.788128\n", + " 0.010691\n", + " 19\n", + " 30.771105\n", + " 0.572540\n", + " 13.649937\n", + " 1.145869\n", + " 4.867476\n", + " -1.000000\n", + " 0.990445\n", + " -0.984379\n", + " 0.993144\n", " \n", " \n", " ...\n", @@ -3482,229 +3070,229 @@ " ...\n", " \n", " \n", - " 231\n", - " FlFl\n", - " ALIGNN\n", - " [6.0, 5.989982779999999, 5.979965579999999, 5....\n", - " [-10.127323150634766, -10.127323150634766, -10...\n", - " [0.0, 0.0, -9.5e-07, 0.0, 0.0, 0.0, 0.0, 9.5e-...\n", + " 90\n", + " PaPa\n", + " eqV2(OMat)\n", + " [8.927999999999999, 8.91797468, 8.90794936, 8....\n", + " [-8.536531448364258, -8.537920951843262, -8.55...\n", + " [0.00149543, 0.00933722, 0.01594199, 0.0210447...\n", " []\n", - " 39\n", - " 3329.770831\n", - " 44\n", - " 181.338142\n", - " 12.292844\n", - " 84.239434\n", - " 8.151059\n", - " -0.249255\n", - " -0.316556\n", - " -0.946770\n", - " 0.159576\n", - " 2.694147\n", - " 3926.252725\n", + " 14\n", + " 293.319609\n", + " 0.622614\n", + " 47\n", + " 94.871632\n", + " 1.276346\n", + " 37.647346\n", + " 3.460726\n", + " 9.596265\n", + " -0.976682\n", + " 0.916942\n", + " -1.000000\n", + " 0.064439\n", " \n", " \n", - " 232\n", - " McMc\n", - " ALIGNN\n", - " [6.0, 5.989982779999999, 5.979965579999999, 5....\n", - " [-10.127323150634766, -10.127323150634766, -10...\n", - " [0.0, 0.0, -9.5e-07, 0.0, 0.0, 0.0, 0.0, 9.5e-...\n", + " 91\n", + " UU\n", + " eqV2(OMat)\n", + " [8.401, 8.390974320000002, 8.38094864, 8.37092...\n", + " [-12.306029319763184, -12.309735298156738, -12...\n", + " [0.00250636, -0.00677688, -0.01450382, -0.0195...\n", " []\n", - " 39\n", - " 3329.770831\n", - " 44\n", - " 181.338142\n", - " 12.292844\n", - " 84.239434\n", - " 8.151059\n", - " -0.249255\n", - " -0.316556\n", - " -0.946770\n", - " 0.159576\n", - " 2.694147\n", - " 3926.252725\n", + " 9\n", + " 308.464112\n", + " 1.041690\n", + " 53\n", + " 74.002914\n", + " 2.503158\n", + " 36.593965\n", + " 3.514434\n", + " 9.661410\n", + " -0.853855\n", + " 0.856809\n", + " -1.000000\n", + " 0.009604\n", " \n", " \n", - " 233\n", - " LvLv\n", - " ALIGNN\n", - " [6.0, 5.989982779999999, 5.979965579999999, 5....\n", - " [-10.127323150634766, -10.127323150634766, -10...\n", - " [0.0, 0.0, -9.5e-07, 0.0, 0.0, 0.0, 0.0, 9.5e-...\n", + " 92\n", + " NpNp\n", + " eqV2(OMat)\n", + " [8.741999999999999, 8.7319829, 8.72196582, 8.7...\n", + " [-16.419757843017578, -16.415634155273438, -16...\n", + " [0.00010047, 0.00343876, 0.00583172, 0.0066036...\n", " []\n", - " 39\n", - " 3329.770831\n", - " 44\n", - " 181.338142\n", - " 12.292844\n", - " 84.239434\n", - " 8.151059\n", - " -0.249255\n", - " -0.316556\n", - " -0.946770\n", - " 0.159576\n", - " 2.694147\n", - " 3926.252725\n", + " 13\n", + " 366.700701\n", + " 2.488891\n", + " 58\n", + " 145.748637\n", + " 3.159492\n", + " 68.312851\n", + " 6.846896\n", + " 14.868774\n", + " -0.970815\n", + " 0.783776\n", + " -1.000000\n", + " -0.092599\n", " \n", " \n", - " 234\n", - " TsTs\n", - " ALIGNN\n", - " [6.0, 5.989982779999999, 5.979965579999999, 5....\n", - " [-10.127323150634766, -10.127323150634766, -10...\n", - " [0.0, 0.0, -9.5e-07, 0.0, 0.0, 0.0, 0.0, 9.5e-...\n", + " 93\n", + " PuPu\n", + " eqV2(OMat)\n", + " [8.710999999999999, 8.70097432, 8.690948639999...\n", + " [-21.575969696044922, -21.568323135375977, -21...\n", + " [0.00021465, -0.018026, -0.02833581, -0.022387...\n", " []\n", - " 39\n", - " 3329.770831\n", - " 44\n", - " 181.338142\n", - " 12.292844\n", - " 84.239434\n", - " 8.151059\n", - " -0.249255\n", - " -0.316556\n", - " -0.946770\n", - " 0.159576\n", - " 2.694147\n", - " 3926.252725\n", + " 25\n", + " 404.453349\n", + " 20.662893\n", + " 85\n", + " 195.927256\n", + " 14.399994\n", + " 78.172195\n", + " 5.575810\n", + " 15.614091\n", + " -0.661178\n", + " 0.348212\n", + " -0.002303\n", + " 0.654905\n", " \n", " \n", - " 235\n", - " OgOg\n", - " ALIGNN\n", - " [6.0, 5.989982779999999, 5.979965579999999, 5....\n", - " [-10.127323150634766, -10.127323150634766, -10...\n", - " [0.0, 0.0, -9.5e-07, 0.0, 0.0, 0.0, 0.0, 9.5e-...\n", + " 94\n", + " AmAm\n", + " eqV2(OMat)\n", + " [8.773, 8.7629818, 8.75296358, 8.7429453800000...\n", + " [8.622910499572754, 8.642560958862305, 8.69469...\n", + " [-0.00028193, -0.00328918, -0.00321345, 0.0024...\n", " []\n", - " 39\n", - " 3329.770831\n", - " 44\n", - " 181.338142\n", - " 12.292844\n", - " 84.239434\n", - " 8.151059\n", - " -0.249255\n", - " -0.316556\n", - " -0.946770\n", - " 0.159576\n", - " 2.694147\n", - " 3926.252725\n", + " 8\n", + " 63.571266\n", + " 0.964731\n", + " 58\n", + " 50.950555\n", + " 2.227477\n", + " 30.767544\n", + " 2.925538\n", + " 3.732556\n", + " -0.999440\n", + " 0.872640\n", + " -0.995198\n", + " 0.738493\n", " \n", " \n", "\n", - "

118 rows × 19 columns

\n", + "

95 rows × 19 columns

\n", "" ], "text/plain": [ - " name method R \\\n", - "118 HH ALIGNN [3.7199999999999998, 3.70996794, 3.69993586, 3... \n", - "119 HeHe ALIGNN [4.433, 4.4229736200000005, 4.41294724, 4.4029... \n", - "120 LiLi ALIGNN [6.572000000000001, 6.561981520000001, 6.55196... \n", - "121 BeBe ALIGNN [6.138000000000001, 6.12797338, 6.117946759999... \n", - "122 BB ALIGNN [5.921000000000001, 5.91097088, 5.900941739999... \n", - ".. ... ... ... \n", - "231 FlFl ALIGNN [6.0, 5.989982779999999, 5.979965579999999, 5.... \n", - "232 McMc ALIGNN [6.0, 5.989982779999999, 5.979965579999999, 5.... \n", - "233 LvLv ALIGNN [6.0, 5.989982779999999, 5.979965579999999, 5.... \n", - "234 TsTs ALIGNN [6.0, 5.989982779999999, 5.979965579999999, 5.... \n", - "235 OgOg ALIGNN [6.0, 5.989982779999999, 5.979965579999999, 5.... \n", + " name method R \\\n", + "0 HH eqV2(OMat) [3.7199999999999998, 3.70996794, 3.69993586, 3... \n", + "1 HeHe eqV2(OMat) [4.433, 4.4229736200000005, 4.41294724, 4.4029... \n", + "2 LiLi eqV2(OMat) [6.572000000000001, 6.561981520000001, 6.55196... \n", + "3 BeBe eqV2(OMat) [6.138000000000001, 6.12797338, 6.117946759999... \n", + "4 BB eqV2(OMat) [5.921000000000001, 5.91097088, 5.900941739999... \n", + ".. ... ... ... \n", + "90 PaPa eqV2(OMat) [8.927999999999999, 8.91797468, 8.90794936, 8.... \n", + "91 UU eqV2(OMat) [8.401, 8.390974320000002, 8.38094864, 8.37092... \n", + "92 NpNp eqV2(OMat) [8.741999999999999, 8.7319829, 8.72196582, 8.7... \n", + "93 PuPu eqV2(OMat) [8.710999999999999, 8.70097432, 8.690948639999... \n", + "94 AmAm eqV2(OMat) [8.773, 8.7629818, 8.75296358, 8.7429453800000... \n", "\n", - " E \\\n", - "118 [-1.2249419689178467, -1.2238645553588867, -1.... \n", - "119 [2.4748411178588867, 2.4748411178588867, 2.474... \n", - "120 [-0.21738338470458984, -0.21738338470458984, -... \n", - "121 [2.665587902069092, 2.665587902069092, 2.66558... \n", - "122 [0.6220548152923584, 0.6220548152923584, 0.622... \n", - ".. ... \n", - "231 [-10.127323150634766, -10.127323150634766, -10... \n", - "232 [-10.127323150634766, -10.127323150634766, -10... \n", - "233 [-10.127323150634766, -10.127323150634766, -10... \n", - "234 [-10.127323150634766, -10.127323150634766, -10... \n", - "235 [-10.127323150634766, -10.127323150634766, -10... \n", + " E \\\n", + "0 [-2.0984511375427246, -2.095881462097168, -2.0... \n", + "1 [0.5383987426757812, 0.5361838340759277, 0.536... \n", + "2 [-0.5126352310180664, -0.5116205215454102, -0.... \n", + "3 [0.23909759521484375, 0.2400522232055664, 0.23... \n", + "4 [-1.388545036315918, -1.3869714736938477, -1.3... \n", + ".. ... \n", + "90 [-8.536531448364258, -8.537920951843262, -8.55... \n", + "91 [-12.306029319763184, -12.309735298156738, -12... \n", + "92 [-16.419757843017578, -16.415634155273438, -16... \n", + "93 [-21.575969696044922, -21.568323135375977, -21... \n", + "94 [8.622910499572754, 8.642560958862305, 8.69469... \n", "\n", - " F S^2 force-flip-times \\\n", - "118 [1.91e-06, 0.00826454, 0.00533009, -0.00355052... [] 29 \n", - "119 [0.0, -1e-08, 0.0, 0.0, 1e-08, 0.0, 0.0, 0.0, ... [] 44 \n", - "120 [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, ... [] 22 \n", - "121 [0.0, 0.0, 0.0, 0.0, 1e-08, 0.0, 0.0, 0.0, 0.0... [] 25 \n", - "122 [0.0, 0.0, 1e-08, 0.0, 0.0, 1e-08, -1e-08, -1e... [] 35 \n", - ".. ... .. ... \n", - "231 [0.0, 0.0, -9.5e-07, 0.0, 0.0, 0.0, 0.0, 9.5e-... [] 39 \n", - "232 [0.0, 0.0, -9.5e-07, 0.0, 0.0, 0.0, 0.0, 9.5e-... [] 39 \n", - "233 [0.0, 0.0, -9.5e-07, 0.0, 0.0, 0.0, 0.0, 9.5e-... [] 39 \n", - "234 [0.0, 0.0, -9.5e-07, 0.0, 0.0, 0.0, 0.0, 9.5e-... [] 39 \n", - "235 [0.0, 0.0, -9.5e-07, 0.0, 0.0, 0.0, 0.0, 9.5e-... [] 39 \n", + " F S^2 force-flip-times \\\n", + "0 [9.72e-06, 7.52e-06, 3.211e-05, 3.564e-05, 3.9... [] 2 \n", + "1 [-1.365e-05, -4.945e-05, -8.538e-05, -0.000155... [] 2 \n", + "2 [-3.34e-05, 0.00016922, 0.00028867, 0.0005224,... [] 1 \n", + "3 [-4.817e-05, 0.00051783, 0.00090912, 0.0012907... [] 1 \n", + "4 [-7.486e-05, -0.00062429, -0.00124062, -0.0016... [] 1 \n", + ".. ... .. ... \n", + "90 [0.00149543, 0.00933722, 0.01594199, 0.0210447... [] 14 \n", + "91 [0.00250636, -0.00677688, -0.01450382, -0.0195... [] 9 \n", + "92 [0.00010047, 0.00343876, 0.00583172, 0.0066036... [] 13 \n", + "93 [0.00021465, -0.018026, -0.02833581, -0.022387... [] 25 \n", + "94 [-0.00028193, -0.00328918, -0.00321345, 0.0024... [] 8 \n", "\n", - " force-total-variation energy-diff-flip-times energy-grad-norm-max \\\n", - "118 443.614255 30 40.656501 \n", - "119 1448.979436 43 160.175544 \n", - "120 1127.749591 20 281.659136 \n", - "121 1645.960357 21 145.040462 \n", - "122 1811.413732 36 131.340791 \n", - ".. ... ... ... \n", - "231 3329.770831 44 181.338142 \n", - "232 3329.770831 44 181.338142 \n", - "233 3329.770831 44 181.338142 \n", - "234 3329.770831 44 181.338142 \n", - "235 3329.770831 44 181.338142 \n", + " force-total-variation force-jump energy-diff-flip-times \\\n", + "0 106.606564 1.924082 17 \n", + "1 265.816823 5.186691 14 \n", + "2 28.116090 0.053238 31 \n", + "3 188.239996 0.177490 35 \n", + "4 142.788128 0.010691 19 \n", + ".. ... ... ... \n", + "90 293.319609 0.622614 47 \n", + "91 308.464112 1.041690 53 \n", + "92 366.700701 2.488891 58 \n", + "93 404.453349 20.662893 85 \n", + "94 63.571266 0.964731 58 \n", "\n", - " energy-jump energy-total-variation conservation-deviation \\\n", - "118 4.074248 13.676080 2.022960 \n", - "119 13.831072 32.544741 4.849522 \n", - "120 2.067203 20.053466 2.469147 \n", - "121 9.422094 51.647955 5.076523 \n", - "122 13.088368 52.691856 5.551787 \n", - ".. ... ... ... \n", - "231 12.292844 84.239434 8.151059 \n", - "232 12.292844 84.239434 8.151059 \n", - "233 12.292844 84.239434 8.151059 \n", - "234 12.292844 84.239434 8.151059 \n", - "235 12.292844 84.239434 8.151059 \n", + " energy-grad-norm-max energy-jump energy-total-variation tortuosity \\\n", + "0 93.241588 0.564488 18.840863 1.555587 \n", + "1 77.250589 0.699341 19.451416 4.166659 \n", + "2 17.085735 0.181582 7.866485 1.334280 \n", + "3 22.672879 0.328797 13.735467 1.275790 \n", + "4 30.771105 0.572540 13.649937 1.145869 \n", + ".. ... ... ... ... \n", + "90 94.871632 1.276346 37.647346 3.460726 \n", + "91 74.002914 2.503158 36.593965 3.514434 \n", + "92 145.748637 3.159492 68.312851 6.846896 \n", + "93 195.927256 14.399994 78.172195 5.575810 \n", + "94 50.950555 2.227477 30.767544 2.925538 \n", "\n", - " spearman-descending-force spearman-ascending-force \\\n", - "118 -0.200684 -0.119952 \n", - "119 -0.021494 -0.195001 \n", - "120 -0.714286 -0.444127 \n", - "121 0.544090 -0.158055 \n", - "122 0.052632 -0.171460 \n", - ".. ... ... \n", - "231 -0.249255 -0.316556 \n", - "232 -0.249255 -0.316556 \n", - "233 -0.249255 -0.316556 \n", - "234 -0.249255 -0.316556 \n", - "235 -0.249255 -0.316556 \n", + " conservation-deviation spearman-descending-force \\\n", + "0 2.842868 -0.994359 \n", + "1 10.740978 -0.973671 \n", + "2 1.063989 -0.998354 \n", + "3 6.498375 -0.997688 \n", + "4 4.867476 -1.000000 \n", + ".. ... ... \n", + "90 9.596265 -0.976682 \n", + "91 9.661410 -0.853855 \n", + "92 14.868774 -0.970815 \n", + "93 15.614091 -0.661178 \n", + "94 3.732556 -0.999440 \n", "\n", - " spearman-repulsion-energy spearman-attraction-energy tortuosity \\\n", - "118 -0.986572 0.844786 1.797762 \n", - "119 -0.720218 0.609519 3.921846 \n", - "120 -0.991010 -0.654715 1.386696 \n", - 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