full data

app.py

@@ -3,7 +3,7 @@ import os
 import gradio as gr
 import numpy as np
 import plotly.graph_objs as go
-from datasets import load_dataset
+from datasets import concatenate_datasets, load_dataset
 from pymatgen.analysis.phase_diagram import PDPlotter, PhaseDiagram
 from pymatgen.core import Composition, Structure
 from pymatgen.core.composition import Composition
@@ -14,25 +14,32 @@ from pymatgen.entries.computed_entries import (
 
 HF_TOKEN = os.environ.get("HF_TOKEN")
 
+subsets = ["compatible_pbe", "compatible_pbesol", "compatible_scan", "non_compatible"]
+
 # 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",
-    ],
-)
+
+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",
+            "immutable_id",
+            "elements",
+            "functional",
+        ],
+    )
+    datasets.append(dataset["train"])
 
 # Convert the train split to a pandas DataFrame
-train_df = dataset.to_pandas()
+dataset = concatenate_datasets(datasets)
+train_df = dataset["train"].to_pandas()
 del dataset
 
 
@@ -141,7 +148,9 @@ warning_message += " now please take caution when analyzing the results of this"
 warning_message += " application."
 
 
-message = '<div class="alert"><span class="closebtn" onclick="this.parentElement.style.display="none";">&times;</span>{}</div>Generate a phase diagram for a set of elements using LeMat-Bulk data.'.format(warning_message)
+message = '<div class="alert"><span class="closebtn" onclick="this.parentElement.style.display="none";">&times;</span>{}</div>Generate a phase diagram for a set of elements using LeMat-Bulk data.'.format(
+    warning_message
+)
 
 # Create Gradio interface
 iface = gr.Interface(