MolecularDiffusion.modules.layers.esen.common.rotation¶

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This source code is licensed under the MIT license found in the LICENSE file in the root directory of this source tree.

Attributes¶

Functions¶

`init_edge_rot_mat`(edge_distance_vec[, rot_clip])
`rotation_to_wigner`(→ torch.Tensor)	set <rot_clip=True> to handle gradient instability when using gradient-based force/stress prediction.
`wigner_D`(→ torch.Tensor)

Module Contents¶

MolecularDiffusion.modules.layers.esen.common.rotation.init_edge_rot_mat(edge_distance_vec, rot_clip=False)¶

MolecularDiffusion.modules.layers.esen.common.rotation.rotation_to_wigner(edge_rot_mat: torch.Tensor, start_lmax: int, end_lmax: int, Jd: list[torch.Tensor], rot_clip: bool = False) → torch.Tensor¶: set <rot_clip=True> to handle gradient instability when using gradient-based force/stress prediction.

MolecularDiffusion.modules.layers.esen.common.rotation.wigner_D(lv: int, alpha: torch.Tensor, beta: torch.Tensor, gamma: torch.Tensor, _Jd: list[torch.Tensor]) → torch.Tensor¶

MolecularDiffusion.modules.layers.esen.common.rotation.YTOL = 0.999999¶