app.py

import os

import crystal_toolkit.components as ctc
import dash
from crystal_toolkit.settings import SETTINGS
from dash import dcc, html
from dash.dependencies import Input, Output, State
from datasets import load_dataset
from pymatgen.core import Structure
from pymatgen.ext.matproj import MPRester

HF_TOKEN = os.environ.get("HF_TOKEN")

# Load only the train split of the dataset
dataset = load_dataset(
    "LeMaterial/leDataset",
    token=HF_TOKEN,
    split="train",
    columns=[
        "lattice_vectors",
        "species_at_sites",
        "cartesian_site_positions",
        "energy",
        "energy_corrected",
        "immutable_id",
        "elements",
        "functional",
        "stress_tensor",
        "magnetic_moments",
        "forces",
        "band_gap_direct",
        "band_gap_indirect",
        "dos_ef",
        "charges",
        "functional",
        "chemical_formula_reduced",
        "chemical_formula_descriptive",
        "total_magnetization",
    ],
)

# Convert the train split to a pandas DataFrame
train_df = dataset.to_pandas()
del dataset

# Initialize the Dash app
app = dash.Dash(__name__, assets_folder=SETTINGS.ASSETS_PATH)
server = app.server  # Expose the server for deployment

# Define the app layout
layout = html.Div(
    [
        dcc.Markdown("## Interactive Crystal Viewer"),
        html.Div(
            [
                html.Div(
                    [
                        html.Label("Search by Chemical System (e.g., 'Ac-Cd-Ge')"),
                        dcc.Input(
                            id="query-input",
                            type="text",
                            value="Ac-Cd-Ge",
                            placeholder="Ac-Cd-Ge",
                            style={"width": "100%"},
                        ),
                    ],
                    style={
                        "width": "70%",
                        "display": "inline-block",
                        "verticalAlign": "top",
                    },
                ),
                html.Div(
                    [
                        html.Button("Search", id="search-button", n_clicks=0),
                    ],
                    style={
                        "width": "28%",
                        "display": "inline-block",
                        "paddingLeft": "2%",
                        "verticalAlign": "top",
                    },
                ),
            ],
            style={"margin-bottom": "20px"},
        ),
        html.Div(
            [
                html.Label("Select Material"),
                dcc.Dropdown(
                    id="material-dropdown",
                    options=[],  # Empty options initially
                    value=None,
                ),
            ],
            style={"margin-bottom": "20px"},
        ),
        html.Button("Display Material", id="display-button", n_clicks=0),
        html.Div(
            [
                html.Div(
                    id="structure-container",
                    style={
                        "width": "48%",
                        "display": "inline-block",
                        "verticalAlign": "top",
                    },
                ),
                html.Div(
                    id="properties-container",
                    style={
                        "width": "48%",
                        "display": "inline-block",
                        "paddingLeft": "4%",
                        "verticalAlign": "top",
                    },
                ),
            ],
            style={"margin-top": "20px"},
        ),
    ]
)


# Function to search for materials
def search_materials(query):
    element_list = [el.strip() for el in query.split("-")]
    isubset = lambda x: set(x).issubset(element_list)
    isintersection = lambda x: len(set(x).intersection(element_list)) > 0
    entries_df = train_df[
        [isintersection(l) and isubset(l) for l in train_df.elements.values.tolist()]
    ]

    options = [
        {
            "label": f"{res.chemical_formula_reduced} ({res.immutable_id}) Calculated with {res.functional}",
            "value": n,
        }
        for n, res in entries_df.iterrows()
    ]
    del entries_df
    return options


# Callback to update the material dropdown based on search
@app.callback(
    [Output("material-dropdown", "options"), Output("material-dropdown", "value")],
    Input("search-button", "n_clicks"),
    State("query-input", "value"),
)
def update_material_dropdown(n_clicks, query):
    if n_clicks is None or not query:
        return [], None
    options = search_materials(query)
    if not options:
        return [], None
    return options, options[0]["value"]


# Callback to display the selected material
@app.callback(
    [
        Output("structure-container", "children"),
        Output("properties-container", "children"),
    ],
    Input("display-button", "n_clicks"),
    State("material-dropdown", "value"),
)
def display_material(n_clicks, material_id):
    if n_clicks is None or not material_id:
        return "", ""
    row = train_df.iloc[material_id]

    structure = Structure(
        [x for y in row["lattice_vectors"] for x in y],
        row["species_at_sites"],
        row["cartesian_site_positions"],
        coords_are_cartesian=True,
    )

    # Create the StructureMoleculeComponent
    structure_component = ctc.StructureMoleculeComponent(structure)

    # Extract key properties
    properties = {
        "Material ID": row.immutable_id,
        "Formula": row.chemical_formula_descriptive,
        "Energy per atom (eV/atom)": row.energy / len(row.species_at_sites),
        "Band Gap (eV)": row.band_gap_direct or row.band_gap_indirect,
        "Total Magnetization (μB/f.u.)": row.total_magnetization,
    }

    # Format properties as an HTML table
    properties_html = html.Table(
        [
            html.Tbody(
                [
                    html.Tr([html.Th(key), html.Td(str(value))])
                    for key, value in properties.items()
                ]
            )
        ],
        style={
            "border": "1px solid black",
            "width": "100%",
            "borderCollapse": "collapse",
        },
    )

    return structure_component.layout(), properties_html


# Register crystal toolkit with the app
ctc.register_crystal_toolkit(app, layout)

if __name__ == "__main__":
    app.run_server(debug=True, port=7860, host="0.0.0.0")