.gitignore
LICENSE
MANIFEST.in
README.md
pyproject.toml
scripts
.github/workflows/docs.yml
.github/workflows/publish.yml
.github/workflows/test.yml
.github/workflows/workflow.yml
torchmd_net.egg-info/PKG-INFO
torchmd_net.egg-info/SOURCES.txt
torchmd_net.egg-info/dependency_links.txt
torchmd_net.egg-info/entry_points.txt
torchmd_net.egg-info/requires.txt
torchmd_net.egg-info/top_level.txt
torchmdnet/__init__.py
torchmdnet/calculators.py
torchmdnet/data.py
torchmdnet/loss.py
torchmdnet/module.py
torchmdnet/optimize.py
torchmdnet/utils.py
torchmdnet/datasets/__init__.py
torchmdnet/datasets/ace.py
torchmdnet/datasets/ani.py
torchmdnet/datasets/comp6.py
torchmdnet/datasets/custom.py
torchmdnet/datasets/genentech.py
torchmdnet/datasets/hdf.py
torchmdnet/datasets/maceoff.py
torchmdnet/datasets/md17.py
torchmdnet/datasets/md22.py
torchmdnet/datasets/mdcath.py
torchmdnet/datasets/memdataset.py
torchmdnet/datasets/qm9.py
torchmdnet/datasets/qm9q.py
torchmdnet/datasets/spice.py
torchmdnet/datasets/water.py
torchmdnet/extensions/__init__.py
torchmdnet/extensions/neighbors.py
torchmdnet/extensions/neighbors_cpu_mem.py
torchmdnet/extensions/ops.py
torchmdnet/extensions/triton_brute.py
torchmdnet/extensions/triton_cell.py
torchmdnet/extensions/triton_neighbors.py
torchmdnet/extensions/warp_kernels/__init__.py
torchmdnet/extensions/warp_kernels/compose_tensor.py
torchmdnet/extensions/warp_kernels/decompose_tensor.py
torchmdnet/extensions/warp_kernels/equivariant_o3_matmul.py
torchmdnet/extensions/warp_kernels/equivariant_so3_matmul.py
torchmdnet/extensions/warp_kernels/graph_transform.py
torchmdnet/extensions/warp_kernels/tensor_norm3.py
torchmdnet/extensions/warp_kernels/tensornet_mp.py
torchmdnet/extensions/warp_kernels/tensornet_radial_mp.py
torchmdnet/extensions/warp_kernels/utils.py
torchmdnet/extensions/warp_ops/__init__.py
torchmdnet/extensions/warp_ops/compose_tensor.py
torchmdnet/extensions/warp_ops/decompose_tensor.py
torchmdnet/extensions/warp_ops/equivariant_o3_matmul.py
torchmdnet/extensions/warp_ops/equivariant_so3_matmul.py
torchmdnet/extensions/warp_ops/graph_transform.py
torchmdnet/extensions/warp_ops/tensor_norm3.py
torchmdnet/extensions/warp_ops/tensornet_mp.py
torchmdnet/extensions/warp_ops/tensornet_radial_mp.py
torchmdnet/models/__init__.py
torchmdnet/models/model.py
torchmdnet/models/output_modules.py
torchmdnet/models/tensornet.py
torchmdnet/models/tensornet2.py
torchmdnet/models/torchmd_et.py
torchmdnet/models/torchmd_gn.py
torchmdnet/models/torchmd_t.py
torchmdnet/models/utils.py
torchmdnet/models/wrappers.py
torchmdnet/priors/__init__.py
torchmdnet/priors/atomref.py
torchmdnet/priors/base.py
torchmdnet/priors/coulomb.py
torchmdnet/priors/d2.py
torchmdnet/priors/zbl.py
torchmdnet/scripts/__init__.py
torchmdnet/scripts/train.py