serve/tasks/homonuclear-diatomics.py

from pathlib import Path

import numpy as np
import pandas as pd
import plotly.colors as pcolors
import plotly.graph_objects as go
import streamlit as st
from ase.data import chemical_symbols
from plotly.subplots import make_subplots
from scipy.interpolate import CubicSpline

st.markdown("# Homonuclear diatomics")

st.markdown("### Methods")
container = st.container(border=True)
methods = container.multiselect("MLIPs", ["MACE-MP", "Equiformer", "CHGNet", "MACE-OFF", "eSCN"], ["MACE-MP", "Equiformer", "CHGNet", "eSCN"])
methods += container.multiselect("DFT Methods", ["GPAW"], [])

st.markdown("### Settings")
vis = st.container(border=True)
energy_plot = vis.checkbox("Show energy curves", value=True)
force_plot = vis.checkbox("Show force curves", value=True)
ncols = vis.select_slider("Number of columns", options=[1, 2, 3, 4], value=3)

# Get all attributes from pcolors.qualitative
all_attributes = dir(pcolors.qualitative)
color_palettes = {attr: getattr(pcolors.qualitative, attr) for attr in all_attributes if isinstance(getattr(pcolors.qualitative, attr), list)}
color_palettes.pop("__all__", None)

palette_names = list(color_palettes.keys())
palette_colors = list(color_palettes.values())

palette_name = vis.selectbox(
    "Color sequence",
    options=palette_names, index=22
)

color_sequence = color_palettes[palette_name] # type: ignore

DATA_DIR = Path("mlip_arena/tasks/diatomics")
dfs = [pd.read_json(DATA_DIR / method.lower() /  "homonuclear-diatomics.json") for method in methods]
df = pd.concat(dfs, ignore_index=True)
df.drop_duplicates(inplace=True, subset=["name", "method"])

method_color_mapping = {method: color_sequence[i % len(color_sequence)] for i, method in enumerate(df["method"].unique())}

for i, symbol in enumerate(chemical_symbols[1:]):

    if i % ncols == 0:
        cols = st.columns(ncols)

    rows = df[df["name"] == symbol + symbol]

    if rows.empty:
        continue

    fig = make_subplots(specs=[[{"secondary_y": True}]])

    elo, flo = float("inf"), float("inf")

    for j, method in enumerate(rows["method"].unique()):
        row = rows[rows["method"] == method].iloc[0]

        rs = np.array(row["R"])
        es = np.array(row["E"])
        fs = np.array(row["F"])

        rs = np.array(rs)
        ind = np.argsort(rs)
        es = np.array(es)
        fs = np.array(fs)

        rs = rs[ind]
        es = es[ind]
        if "GPAW" not in method:
            es = es - es[-1]
        else:
            pass

        if "GPAW" not in method:
            fs = fs[ind]

        if "GPAW" in method:
            xs = np.linspace(rs.min()*0.99, rs.max()*1.01, int(5e2))
        else:
            xs = rs

        if energy_plot:
            if "GPAW" in method:
                cs = CubicSpline(rs, es)
                ys = cs(xs)
            else:
                ys = es

            elo = min(elo, max(ys.min()*1.2, -15), -1)

            fig.add_trace(
                go.Scatter(
                    x=xs, y=ys,
                    mode="lines",
                    line=dict(
                        color=method_color_mapping[method],
                        width=2,
                    ),
                    name=method,
                ),
                secondary_y=False,
            )

        if force_plot and "GPAW" not in method:
            ys = fs

            flo = min(flo, max(ys.min()*1.2, -50))

            fig.add_trace(
                go.Scatter(
                    x=xs, y=ys,
                    mode="lines",
                    line=dict(
                        color=method_color_mapping[method],
                        width=1,
                        dash="dot",
                    ),
                    name=method,
                    showlegend=not energy_plot,
                ),
                secondary_y=True,
            )

    name = f"{symbol}-{symbol}"

    fig.update_layout(
        showlegend=True,
        title_text=f"{name}",
        title_x=0.5,
    )

    # Set x-axis title
    fig.update_xaxes(title_text="Bond length (Å)")

    # Set y-axes titles
    if energy_plot:

        fig.update_layout(
            yaxis=dict(
                title=dict(text="Energy [eV]"),
                side="left",
                range=[elo, 2*(abs(elo))],
            )
        )

    if force_plot:

        fig.update_layout(
            yaxis2=dict(
                title=dict(text="Force [eV/Å]"),
                side="right",
                range=[flo, 1.5*abs(flo)],
                overlaying="y",
                tickmode="sync",
            ),
        )

    cols[i % ncols].plotly_chart(fig, use_container_width=True, height=250)