app.py

import os
import re

import crystal_toolkit.components as ctc
import dash
import dash_mp_components as dmp
import numpy as np
import pandas as pd
import periodictable
from crystal_toolkit.settings import SETTINGS
from dash import dcc, html
from dash.dependencies import Input, Output, State
from dash_breakpoints import WindowBreakpoints
from datasets import concatenate_datasets, load_dataset
from pymatgen.analysis.structure_analyzer import SpacegroupAnalyzer
from pymatgen.core import Structure

HF_TOKEN = os.environ.get("HF_TOKEN")
top_k = 500

subsets = ["compatible_pbe", "compatible_pbesol", "compatible_scan", "non_compatible"]

# Load only the train split of the dataset

datasets = []
for subset in subsets:
    dataset = load_dataset(
        "LeMaterial/leMat-Bulk",
        subset,
        token=HF_TOKEN,
        columns=[
            "lattice_vectors",
            "species_at_sites",
            "cartesian_site_positions",
            "energy",
            # "energy_corrected", # not yet available in LeMat-Bulk
            "immutable_id",
            "elements",
            "functional",
            "stress_tensor",
            "magnetic_moments",
            "forces",
            # "band_gap_direct", #future release
            # "band_gap_indirect", #future release
            "dos_ef",
            # "charges", #future release
            "functional",
            "chemical_formula_reduced",
            "chemical_formula_descriptive",
            "total_magnetization",
        ],
    )
    datasets.append(dataset['train'])

display_columns = [
    "chemical_formula_descriptive",
    "functional",
    "immutable_id",
    "energy",
]
display_names = {
    "chemical_formula_descriptive": "Formula",
    "functional": "Functional",
    "immutable_id": "Material ID",
    "energy": "Energy (eV)",
}

mapping_table_idx_dataset_idx = {}

map_periodic_table = {v.symbol: k for k, v in enumerate(periodictable.elements)}
n_elements = len(map_periodic_table)

# Preprocessing step to create an index for the dataset
# df = pd.concat([x.to_pandas() for x in datasets])
dataset = concatenate_datasets(datasets)
train_df = dataset.select_columns(["chemical_formula_descriptive"]).to_pandas()

pattern = re.compile(r"(?P<element>[A-Z][a-z]?)(?P<count>\d*)")
extracted = train_df["chemical_formula_descriptive"].str.extractall(pattern)
extracted["count"] = extracted["count"].replace("", "1").astype(int)

wide_df = extracted.reset_index().pivot_table(  # Move index to columns for pivoting
    index="level_0",  # original row index
    columns="element",
    values="count",
    aggfunc="sum",
    fill_value=0,
)

all_elements = [el.symbol for el in periodictable.elements]  # full element list
wide_df = wide_df.reindex(columns=all_elements, fill_value=0)


dataset_index = wide_df.values

dataset_index = dataset_index / np.sum(dataset_index, axis=1)[:, None]
dataset_index = (
    dataset_index / np.linalg.norm(dataset_index, axis=1)[:, None]
)  # Normalize vectors

del train_df, extracted, wide_df

# 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(
    [
        WindowBreakpoints(
            id="breakpoints",
            widthBreakpointThresholdsPx=[800, 1200],
            widthBreakpointNames=["sm", "md", "lg"],
        ),
        html.H1(
            html.B("Interactive Crystal Viewer"),
            style={"textAlign": "center", "margin-top": "20px"},
        ),
        html.Div(
            [
                html.Div(
                    [
                        html.Div(
                            "Search a material to display its structure and properties",
                            style={"textAlign": "center"},
                        ),
                    ],
                    id="structure-container",
                    style={
                        "width": "44%",
                        "verticalAlign": "top",
                        "boxShadow": "0px 4px 8px rgba(0, 0, 0, 0.1)",
                        "borderRadius": "10px",
                        "backgroundColor": "#f9f9f9",
                        "padding": "20px",
                        "textAlign": "center",
                        "display": "flex",
                        "justifyContent": "center",
                        "alignItems": "center",
                    },
                ),
                html.Div(
                    id="properties-container",
                    style={
                        "width": "55%",
                        "paddingLeft": "4%",
                        "verticalAlign": "top",
                        "boxShadow": "0px 4px 8px rgba(0, 0, 0, 0.1)",
                        "borderRadius": "10px",
                        "backgroundColor": "#f9f9f9",
                        "padding": "20px",
                        "overflow": "auto",
                        "maxHeight": "600px",
                        "display": "flex",
                        "justifyContent": "center",
                        "wordWrap": "break-word",
                    },
                    children=[
                        html.Div(
                            "Properties will be displayed here",
                            style={"textAlign": "center"},
                        ),
                    ],
                ),
            ],
            style={
                "marginTop": "20px",
                "display": "flex",
                "justifyContent": "space-between",  # Ensure the two sections are responsive
                "flexWrap": "wrap",
            },
        ),
        html.Div(
            [
                html.Div(
                    [
                        html.H3("Search Materials (eg. 'Ac,Cd,Ge' or 'Ac2CdGe3')"),
                        html.Div(
                            [
                                html.Div(
                                    [
                                        dmp.MaterialsInput(
                                            allowedInputTypes=["elements", "formula"],
                                            hidePeriodicTable=False,
                                            periodicTableMode="toggle",
                                            hideWildcardButton=True,
                                            showSubmitButton=True,
                                            submitButtonText="Search",
                                            type="elements",
                                            id="materials-input",
                                        ),
                                    ],
                                    id="materials-input-container",
                                    style={
                                        "width": "100%",
                                    },
                                ),
                            ],
                            style={
                                "display": "flex",
                                "justifyContent": "center",
                                "width": "100%",
                            },
                        ),
                    ],
                    style={
                        "width": "48%",
                        "verticalAlign": "top",
                    },
                ),
                html.Div(
                    [
                        html.Label(
                            "Select a row to display the material's structure and properties",
                            style={"margin-bottom": "20px"},
                        ),
                        # dcc.Dropdown(
                        #     id="material-dropdown",
                        #     options=[],  # Empty options initially
                        #     value=None,
                        # ),
                        dash.dash_table.DataTable(
                            id="table",
                            columns=[
                                (
                                    {"name": display_names[col], "id": col}
                                    if col != "energy"
                                    else {
                                        "name": display_names[col],
                                        "id": col,
                                        "type": "numeric",
                                        "format": {"specifier": ".2f"},
                                    }
                                )
                                for col in display_columns
                            ],
                            data=[{}],
                            style_cell={
                                "fontFamily": "Arial",
                                "padding": "10px",
                                "border": "1px solid #ddd",  # Subtle border for elegance
                                "textAlign": "left",
                                "fontSize": "14px",
                            },
                            style_header={
                                "backgroundColor": "#f5f5f5",  # Light grey header
                                "fontWeight": "bold",
                                "textAlign": "left",
                                "borderBottom": "2px solid #ddd",
                            },
                            style_data={
                                "backgroundColor": "#ffffff",
                                "color": "#333333",
                                "borderBottom": "1px solid #ddd",
                            },
                            style_data_conditional=[
                                {
                                    "if": {"state": "active"},
                                    "backgroundColor": "#e6f7ff",
                                    "border": "1px solid #1890ff",
                                },
                            ],
                            style_table={
                                "maxHeight": "400px",
                                "overflowX": "auto",
                                "overflowY": "auto",
                            },
                            style_as_list_view=True,
                            row_selectable="single",
                            selected_rows=[],
                        ),
                    ],
                    style={
                        "width": "48%",
                        # "maxWidth": "800px",
                        "margin": "0 auto",
                        "padding": "20px",
                        "backgroundColor": "#ffffff",
                        "borderRadius": "10px",
                        "boxShadow": "0px 4px 8px rgba(0, 0, 0, 0.1)",
                    },
                ),
            ],
            style={
                "margin-top": "20px",
                "margin-bottom": "20px",
                "display": "flex",
                "flexDirection": "row",
                "alignItems": "center",
            },
        ),
        # html.Button("Display Material", id="display-button", n_clicks=0),
    ],
    style={
        "margin-left": "10px",
        "margin-right": "10px",
    },
)


def search_materials(query):
    query_vector = np.zeros(n_elements)

    if "," in query:
        element_list = [el.strip() for el in query.split(",")]
        for el in element_list:
            query_vector[map_periodic_table[el]] = 1
    else:
        # Formula
        import re

        matches = re.findall(r"([A-Z][a-z]{0,2})(\d*)", query)
        for el, numb in matches:
            numb = int(numb) if numb else 1
            query_vector[map_periodic_table[el]] = numb

    similarity = np.dot(dataset_index, query_vector) / (np.linalg.norm(query_vector))
    indices = np.argsort(similarity)[::-1][:top_k]

    options = [dataset[int(i)] for i in indices]

    mapping_table_idx_dataset_idx.clear()
    for i, idx in enumerate(indices):
        mapping_table_idx_dataset_idx[int(i)] = int(idx)

    return options


# Callback to update the table based on search
@app.callback(
    Output("table", "data"),
    Input("materials-input", "submitButtonClicks"),
    Input("materials-input", "value"),
)
def on_submit_materials_input(n_clicks, query):
    if n_clicks is None or not query:
        return []

    entries = search_materials(query)

    return [{col: entry[col] for col in display_columns} for entry in entries]


# Callback to display the selected material
@app.callback(
    [
        Output("structure-container", "children"),
        Output("properties-container", "children"),
    ],
    # Input("display-button", "n_clicks"),
    Input("table", "active_cell"),
    Input("table", "derived_virtual_selected_rows"),
)
def display_material(active_cell, selected_rows):
    if not active_cell and not selected_rows:
        return (
            html.Div(
                "Search a material to display its structure and properties",
                style={"textAlign": "center"},
            ),
            html.Div(
                "Properties will be displayed here",
                style={"textAlign": "center"},
            ),
        )

    if len(selected_rows) > 0:
        idx_active = selected_rows[0]
    else:
        idx_active = active_cell["row"]
    row = dataset[mapping_table_idx_dataset_idx[idx_active]]

    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,
    )
    if row["magnetic_moments"]:
        structure.add_site_property("magmom", row["magnetic_moments"])

    sga = SpacegroupAnalyzer(structure)

    # 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)": round(
            row["energy"] / len(row["species_at_sites"]), 3
        ),
        # "Band Gap (eV)": row["band_gap_direct"] or row["band_gap_indirect"], #future release
        "Total Magnetization (μB)": row["total_magnetization"],
        "Density (g/cm^3)": round(structure.density, 3),
        "Fermi energy level (eV)": row["dos_ef"],
        "Crystal system": sga.get_crystal_system(),
        "International Spacegroup": sga.get_symmetry_dataset().international,
        "Magnetic moments (μB/f.u.)": np.round(row["magnetic_moments"], 3),
        "Stress tensor (kB)": row["stress_tensor"],
        "Forces on atoms (eV/A)": np.round(row["forces"], 3),
        # "Bader charges (e-)": np.round(row["charges"], 3), # future release
        "DFT Functional": row["functional"],
    }

    # Format properties as an HTML table
    properties_html = html.Table(
        [
            html.Tbody(
                [
                    html.Tr(
                        [
                            html.Th(
                                key,
                                style={
                                    "padding": "10px",
                                    "verticalAlign": "middle",
                                },
                            ),
                            html.Td(
                                str(value),
                                style={
                                    "padding": "10px",
                                    "borderBottom": "1px solid #ddd",
                                },
                            ),
                        ],
                    )
                    for key, value in properties.items()
                ],
            )
        ],
        style={
            "width": "100%",
            "borderCollapse": "collapse",
            "fontFamily": "'Arial', sans-serif",
            "fontSize": "14px",
            "color": "#333333",
        },
    )

    return structure_component.layout(), properties_html


@app.callback(
    Output("materials-input-container", "children"),
    Input("breakpoints", "widthBreakpoint"),
    State("breakpoints", "width"),
)
def update_materials_input_layout(breakpoint_name, width):
    if breakpoint_name in ["lg", "md"]:
        # Default layout if no page size is detected
        return dmp.MaterialsInput(
            allowedInputTypes=["elements", "formula"],
            hidePeriodicTable=False,
            periodicTableMode="toggle",
            hideWildcardButton=True,
            showSubmitButton=True,
            submitButtonText="Search",
            type="elements",
            id="materials-input",
        )
    elif breakpoint_name == "sm":
        return dmp.MaterialsInput(
            allowedInputTypes=["elements", "formula"],
            hidePeriodicTable=True,
            periodicTableMode="none",
            hideWildcardButton=False,
            showSubmitButton=False,
            # submitButtonText="Search",
            type="elements",
            id="materials-input",
        )


# 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")