serve/ranks/homonuclear-diatomics.py

from pathlib import Path
from ase.data import chemical_symbols

import numpy as np
import pandas as pd
import streamlit as st

from mlip_arena.models import REGISTRY as MODELS

valid_models = [
    model
    for model, metadata in MODELS.items()
    if Path(__file__).stem in metadata.get("gpu-tasks", [])
]

DATA_DIR = Path("mlip_arena/tasks/diatomics")

dfs = [
    pd.read_json(DATA_DIR / MODELS[model].get("family") / "homonuclear-diatomics.json")
    for model in valid_models
]
df = pd.concat(dfs, ignore_index=True)

table = pd.DataFrame()

for model in valid_models:
    rows = df[df["method"] == model]
    metadata = MODELS.get(model, {})

    new_row = {
        "Model": model,
        "Conservation deviation [eV/Å]": rows["conservation-deviation"].mean(),
        "Spearman's coeff. (E: repulsion)": rows[
            "spearman-repulsion-energy"
        ].mean(),
        "Spearman's coeff. (F: descending)": rows[
            "spearman-descending-force"
        ].mean(),
        "Tortuosity": rows["tortuosity"].mean(),
        "Energy jump [eV]": rows["energy-jump"].mean(),
        "Force flips": rows["force-flip-times"].mean(),
        "Spearman's coeff. (E: attraction)": rows[
            "spearman-attraction-energy"
        ].mean(),
        "Spearman's coeff. (F: ascending)": rows[
            "spearman-ascending-force"
        ].mean(),
        "PBE energy MAE [eV]": rows["pbe-energy-mae"].mean(),
        "PBE force MAE [eV/Å]": rows["pbe-force-mae"].mean(),
    }

    table = pd.concat([table, pd.DataFrame([new_row])], ignore_index=True)

table.set_index("Model", inplace=True)

table.sort_values("Conservation deviation [eV/Å]", ascending=True, inplace=True)
table["Rank"] = np.argsort(table["Conservation deviation [eV/Å]"].to_numpy())

table.sort_values(
    "Spearman's coeff. (E: repulsion)", ascending=True, inplace=True
)
table["Rank"] += np.argsort(table["Spearman's coeff. (E: repulsion)"].to_numpy())

table.sort_values(
    "Spearman's coeff. (F: descending)", ascending=True, inplace=True
)
table["Rank"] += np.argsort(table["Spearman's coeff. (F: descending)"].to_numpy())

table.sort_values("PBE energy MAE [eV]", ascending=True, inplace=True)
table["Rank"] += np.argsort(table["PBE energy MAE [eV]"].to_numpy())

table.sort_values("PBE force MAE [eV/Å]", ascending=True, inplace=True)
table["Rank"] += np.argsort(table["PBE force MAE [eV/Å]"].to_numpy())

table.sort_values("Tortuosity", ascending=True, inplace=True)
table["Rank"] += np.argsort(table["Tortuosity"].to_numpy())

table.sort_values("Energy jump [eV]", ascending=True, inplace=True)
table["Rank"] += np.argsort(table["Energy jump [eV]"].to_numpy())

table.sort_values("Force flips", ascending=True, inplace=True)
table["Rank"] += np.argsort(np.abs(table["Force flips"].to_numpy() - 1))

table["Rank"] += 1

table.sort_values(["Rank", "Conservation deviation [eV/Å]"], ascending=True, inplace=True)

table["Rank aggr."] = table["Rank"]
table["Rank"] = table["Rank aggr."].rank(method='min').astype(int)

table = table.reindex(
    columns=[
        "Rank",
        "Rank aggr.",
        "Conservation deviation [eV/Å]",
        "PBE energy MAE [eV]",
        "PBE force MAE [eV/Å]",
        "Spearman's coeff. (E: repulsion)",
        "Spearman's coeff. (F: descending)",
        "Energy jump [eV]",
        "Force flips",
        "Tortuosity",
        "Spearman's coeff. (E: attraction)",
        "Spearman's coeff. (F: ascending)",
    ]
)

s = (
    table.style.background_gradient(
        cmap="viridis_r",
        subset=["Conservation deviation [eV/Å]"],
        gmap=np.log(table["Conservation deviation [eV/Å]"].to_numpy()),
    )
    .background_gradient(
        cmap="Reds",
        subset=[
            "Spearman's coeff. (E: repulsion)",
            "Spearman's coeff. (F: descending)",
        ],
        # vmin=-1, vmax=-0.5
    )
    .background_gradient(
        cmap="BuPu",
        subset=[
            "PBE energy MAE [eV]",
            "PBE force MAE [eV/Å]",
        ],
    )
    .background_gradient(
        cmap="RdPu",
        subset=["Tortuosity", "Energy jump [eV]", "Force flips"],
    )
    .background_gradient(
        cmap="Blues",
        subset=["Rank", "Rank aggr."],
    )
    .format(
        "{:.3f}", 
        subset=[
            "Conservation deviation [eV/Å]",
            "Spearman's coeff. (E: repulsion)",
            "Spearman's coeff. (F: descending)",
            "Tortuosity",
            "Energy jump [eV]",
            "Force flips",
            "Spearman's coeff. (E: attraction)",
            "Spearman's coeff. (F: ascending)",
            "PBE energy MAE [eV]",
            "PBE force MAE [eV/Å]",
        ]
    )
)


def render():
    st.dataframe(
        s,
        use_container_width=True,
    )
    with st.expander("Explanation", icon=":material/info:"):
        st.caption(
            """
            - **Conservation deviation**: The average deviation of force from negative energy gradient along the diatomic curves. 
            
            $$
            \\text{Conservation deviation} = \\left\\langle\\left| \\mathbf{F}(\\mathbf{r})\\cdot\\frac{\\mathbf{r}}{\\|\\mathbf{r}\\|} +  \\nabla_rE\\right|\\right\\rangle_{r = \\|\\mathbf{r}\\|}
            $$

            - **Spearman's coeff. (E: repulsion)**: Spearman's correlation coefficient of energy prediction within equilibrium distance $r \\in (r_{min}, r_o = \\argmin_{r} E(r))$.
            - **Spearman's coeff. (F: descending)**: Spearman's correlation coefficient of force prediction within equilibrium distance $r \\in (r_{min}, r_o = \\argmin_{r} E(r))$.
            - **Tortuosity**: The ratio between total variation in energy and sum of absolute energy differences between $r_{min}$, $r_o$, and $r_{max}$.
            - **Energy jump**: The sum of energy discontinuity.
            - **Force flips**: The number of force direction changes.
            """
        )