app.py

import os

import gradio as gr
import plotly.graph_objs as go
from datasets import load_dataset
from pymatgen.analysis.phase_diagram import PDPlotter, PhaseDiagram
from pymatgen.core import Composition, Structure
from pymatgen.core.composition import Composition
from pymatgen.entries.computed_entries import (
    ComputedStructureEntry,
    GibbsComputedStructureEntry,
)

# Load only the train split of the dataset
dataset = load_dataset("LeMaterial/leDataset", split="train")

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


def create_phase_diagram(
    elements, max_e_above_hull, color_scheme, plot_style, functional, finite_temp
):
    # Split elements and remove any whitespace
    element_list = [el.strip() for el in elements.split("-")]

    # Fetch all entries from the Materials Project database
    entries = [
        ComputedStructureEntry(
            Structure(
                [x.tolist() for x in df.iloc[0]["lattice_vectors"].tolist()],
                row["species_at_sites"],
                row["cartesian_site_positions"],
                coords_are_cartesian=True,
            ),
            energy=row["energy"],
            correction=row["energy_corrected"] - row["energy"],
            entry_id=row["immutable_id"],
        )
        for n, row in train_df.iterrows()
        if len(set(row["elements"]).intersection(element_list)) > 0
        and set(row["elements"]).issubset(element_list)
    ]
    # Fetch elemental entries (they are usually GGA calculations)
    elemental_entries = [e for e in entries if e.composition.is_element]

    # Filter entries based on functional
    if functional == "GGA":
        entries = [
            e
            for e in entries
            if not e.parameters.get("run_type", "").startswith("GGA+U")
        ]
    elif functional == "GGA+U":
        entries = [
            e for e in entries if e.parameters.get("run_type", "").startswith("GGA+U")
        ]
        # Add elemental entries to ensure they are included
        entries.extend([e for e in elemental_entries if e not in entries])

    if finite_temp:
        entries = GibbsComputedStructureEntry.from_entries(entries)

    # Build the phase diagram
    try:
        phase_diagram = PhaseDiagram(entries)
    except ValueError as e:
        return go.Figure().add_annotation(text=str(e))

    # Generate plotly figure
    if plot_style == "2D":
        plotter = PDPlotter(phase_diagram, show_unstable=True, backend="plotly")
        fig = plotter.get_plot()
    else:
        # For 3D plots, limit to ternary systems
        if len(element_list) == 3:
            plotter = PDPlotter(
                phase_diagram, show_unstable=True, backend="plotly", ternary_style="3d"
            )
            fig = plotter.get_plot()
        else:
            return go.Figure().add_annotation(
                text="3D plots are only available for ternary systems."
            )

    # Adjust the maximum energy above hull
    # (This is a placeholder as PDPlotter does not support direct filtering)

    # Return the figure
    return fig


# Define Gradio interface components
elements_input = gr.Textbox(
    label="Elements (e.g., 'Li-Fe-O')",
    placeholder="Enter elements separated by '-'",
    value="Li-Fe-O",
)
max_e_above_hull_slider = gr.Slider(
    minimum=0, maximum=1, value=0.1, label="Maximum Energy Above Hull (eV)"
)
color_scheme_dropdown = gr.Dropdown(
    choices=["Energy Above Hull", "Formation Energy"], label="Color Scheme"
)
plot_style_dropdown = gr.Dropdown(choices=["2D", "3D"], label="Plot Style")
functional_dropdown = gr.Dropdown(choices=["GGA", "GGA+U", "Both"], label="Functional")
finite_temp_toggle = gr.Checkbox(label="Enable Finite Temperature Estimation")

# Create Gradio interface
iface = gr.Interface(
    fn=create_phase_diagram,
    inputs=[
        elements_input,
        max_e_above_hull_slider,
        color_scheme_dropdown,
        plot_style_dropdown,
        functional_dropdown,
        finite_temp_toggle,
    ],
    outputs=gr.Plot(label="Phase Diagram"),
    title="Materials Project Phase Diagram",
    description="Generate a phase diagram for a set of elements using Materials Project data.",
)

# Launch the app
iface.launch()