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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
MATERIALS_PROJECT_API_KEY = os.getenv('MATERIALS_PROJECT_API_KEY')
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('-')]
with MPRester(MATERIALS_PROJECT_API_KEY) as m:
# Fetch all entries from the Materials Project database
entries = m.get_entries_in_chemsys(element_list, compatible_only=True, inc_structure='final')
# Fetch elemental entries (they are usually GGA calculations)
elemental_entries = m.get_entries_in_chemsys(element_list, compatible_only=True, inc_structure='final')
elemental_entries = [e for e in elemental_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()
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