Spaces:
Runtime error
Runtime error
| import gradio as gr | |
| from pymatgen.ext.matproj import MPRester | |
| from pymatgen.analysis.phase_diagram import PhaseDiagram, PDPlotter | |
| from pymatgen.core.composition import Composition | |
| import plotly.graph_objs as go | |
| import os | |
| from pymatgen.entries.computed_entries import ComputedEntry | |
| from pymatgen.core import Composition | |
| from datasets import load_dataset | |
| # 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 = [ComputedEntry( | |
| Composition(row["chemical_formula_descriptive"]), | |
| 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]) | |
| # 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() | |