app.py

import os
from pymatgen.ext.matproj import MPRester
import crystal_toolkit.components as ctc
from crystal_toolkit.settings import SETTINGS

import dash
from dash import html, dcc
from dash.dependencies import Input, Output, State
from pymatgen.core import Structure

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")