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requirements.txt

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+# Core
+numpy>=1.24.0
+scipy>=1.10.0
+pymatgen>=2024.0.0
+ase>=3.22.0
+spglib>=2.5.0
+
+# ML (for training baselines)
+torch>=2.0.0
+scikit-learn>=1.2.0
+
+# Visualization (examples)
+matplotlib>=3.7.0
+
+# Tests
+pytest>=7.0.0