├── .gitignore ├── LICENSE ├── README.md ├── example ├── cif_file │ └── demo.cif └── test_ralexation.py ├── matris ├── __init__.py ├── applications │ ├── __init__.py │ ├── base.py │ ├── md.py │ └── relax.py ├── graph │ ├── __init__.py │ ├── converter.py │ ├── cygraph.c │ ├── cygraph.pyx │ ├── fast_converter_libraries │ │ ├── create_graph.c │ │ └── uthash.h │ ├── radiusgraph.py │ └── setup.py └── model │ ├── __init__.py │ ├── basis_function.py │ ├── feature_embed.py │ ├── functions.py │ ├── interaction_block.py │ ├── model.py │ ├── op │ ├── __init__.py │ ├── fuse_basis_func.py │ ├── fuse_sigmoid_op.py │ ├── fused_silu_op.py │ └── src │ │ ├── Opdefine.h │ │ ├── RegisterOp.cpp │ │ ├── cpp │ │ └── fused_silu.cpp │ │ ├── kernel │ │ ├── fused_silu_bwd.cu │ │ ├── fused_silu_grad_bwd.cu │ │ └── type_shim.h │ │ └── setup.py │ ├── processgraph.py │ ├── readout.py │ └── reference_energy.py ├── pyproject.toml └── requirements.txt /.gitignore: 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