-f https://data.pyg.org/whl/torch-2.5.1%2Bcu121.html
-f https://data.pyg.org/whl/torch-2.5.1%2Bcpu.html
numpy==1.26.4
ase==3.24.0
torch==2.5.1
torch_geometric==2.5.3
torch_nl==0.3
torch_scatter
torch_sparse
tqdm>=4.66.1