Repulsive force #80
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Repulsive force #80
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…r' into repulsive_force
sblackburn86
approved these changes
Sep 26, 2024
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| r = torch.linalg.norm(cartesian_displacements, dim=1) | ||
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| pseudo_force_prefactors = 2.0 * s * (r - r0) / r |
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r + epsilon to prevent NaN if r = 0 (two atoms at the same place - unlikely but we never know)
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This PR is on top of #79 .
This implements a radial, short range "repulsive force" that can be used to promote atom separation during sampling. I made a specific choice for the functional form to keep things as simple as possible.