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data/util/prepare_dataset_co2.py

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+#!/usr/bin/env python3
+"""
+Prepare dataset_CO2: copies _init.cif files, writes id_prop.csv without .cif extension.
+Filters by |adsorption_energy| <= 2.
+"""
+
+import shutil
+import csv
+from pathlib import Path
+
+def main():
+    base_dir = Path("/media/herman/New Volume/Aixelo/DatasetAix/ODAC")
+    pristine_co2_dir = base_dir / "pristine_CO2" / "pristine_CO2"
+    adsorption_energy_file = base_dir / "adsorption_energy.txt"
+    output_dir = base_dir / "dataset_CO2"
+    raw_dir = output_dir / "raw"
+
+    raw_dir.mkdir(parents=True, exist_ok=True)
+
+    print("Reading adsorption_energy.txt...")
+    energy_data = {}
+    with open(adsorption_energy_file, 'r') as f:
+        for line in f:
+            line = line.strip()
+            if not line:
+                continue
+            parts = line.split()
+            if len(parts) >= 2:
+                try:
+                    energy_data[parts[0]] = float(parts[1])
+                except ValueError:
+                    continue
+    print(f"Loaded {len(energy_data)} entries")
+
+    print("Finding _init.cif files...")
+    init_files = list(pristine_co2_dir.rglob("*_init.cif"))
+    print(f"Found {len(init_files)} _init.cif files")
+
+    matched_files = []
+    for cif_path in init_files:
+        filename = cif_path.name  # e.g. ABEFUL_w_CO2_1_init.cif
+        if not filename.endswith("_init.cif"):
+            continue
+        base_name = filename[:-9]  # remove "_init.cif" (9 chars) → ABEFUL_w_CO2_1
+        if base_name in energy_data:
+            energy = energy_data[base_name]
+            if abs(energy) <= 2:
+                matched_files.append((cif_path, base_name, energy))
+
+    print(f"Matched {len(matched_files)} files with |energy| <= 2")
+
+    csv_data = []
+    for cif_path, base_name, energy in matched_files:
+        dest_path = raw_dir / f"{base_name}.cif"  # rename: убираем _init суффикс тоже (опционально)
+        shutil.copy2(cif_path, dest_path)
+        csv_data.append((base_name, energy))  # БЕЗ .cif расширения
+
+    csv_path = output_dir / "id_prop.csv"
+    print(f"Writing {csv_path}...")
+    with open(csv_path, 'w', newline='') as f:
+        writer = csv.writer(f)
+        writer.writerow(['odac_id', 'adsorption_energy'])
+        for odac_id, energy in csv_data:
+            writer.writerow([odac_id, energy])
+
+    print(f"Done! {len(csv_data)} entries written.")
+    print(f"  raw/  → {raw_dir}")
+    print(f"  csv   → {csv_path}")
+
+if __name__ == "__main__":
+    main()

data/util/prepare_dataset_h2o.py

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+#!/usr/bin/env python3
+"""
+Prepare dataset_H2O: copies _init.cif files, writes id_prop.csv without .cif extension.
+Filters by |adsorption_energy| <= 2.
+"""
+
+import shutil
+import csv
+from pathlib import Path
+
+def main():
+    base_dir = Path("/media/herman/New Volume/Aixelo/DatasetAix/ODAC")
+    pristine_h2o_dir = base_dir / "pristine_H2O" / "pristine_H2O"
+    adsorption_energy_file = base_dir / "adsorption_energy.txt"
+    output_dir = base_dir / "dataset_H2O"
+    raw_dir = output_dir / "raw"
+
+    raw_dir.mkdir(parents=True, exist_ok=True)
+
+    print("Reading adsorption_energy.txt...")
+    energy_data = {}
+    with open(adsorption_energy_file, 'r') as f:
+        for line in f:
+            line = line.strip()
+            if not line:
+                continue
+            parts = line.split()
+            if len(parts) >= 2:
+                try:
+                    energy_data[parts[0]] = float(parts[1])
+                except ValueError:
+                    continue
+    print(f"Loaded {len(energy_data)} entries")
+
+    print("Finding _init.cif files...")
+    init_files = list(pristine_h2o_dir.rglob("*_init.cif"))
+    print(f"Found {len(init_files)} _init.cif files")
+
+    matched_files = []
+    for cif_path in init_files:
+        filename = cif_path.name  # e.g. ABEFUL_w_H2O_1_init.cif
+        if not filename.endswith("_init.cif"):
+            continue
+        base_name = filename[:-9]  # remove "_init.cif" → ABEFUL_w_H2O_1
+        if base_name in energy_data:
+            energy = energy_data[base_name]
+            if abs(energy) <= 2:
+                matched_files.append((cif_path, base_name, energy))
+
+    print(f"Matched {len(matched_files)} files with |energy| <= 2")
+
+    csv_data = []
+    for cif_path, base_name, energy in matched_files:
+        dest_path = raw_dir / f"{base_name}.cif"
+        shutil.copy2(cif_path, dest_path)
+        csv_data.append((base_name, energy))
+
+    csv_path = output_dir / "id_prop.csv"
+    print(f"Writing {csv_path}...")
+    with open(csv_path, 'w', newline='') as f:
+        writer = csv.writer(f)
+        writer.writerow(['odac_id', 'adsorption_energy'])
+        for odac_id, energy in csv_data:
+            writer.writerow([odac_id, energy])
+
+    print(f"Done! {len(csv_data)} entries written.")
+    print(f"  raw/  → {raw_dir}")
+    print(f"  csv   → {csv_path}")
+
+if __name__ == "__main__":
+    main()