Implement general pair-potential and pair-force#483
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CompRhys
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CompRhys
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Mar 2, 2026
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| def fn(dr: torch.Tensor) -> torch.Tensor: | ||
| return (-epsilon / sigma) * (1.0 - (dr / sigma)).pow(alpha - 1) | ||
| return (epsilon / sigma) * (1.0 - (dr / sigma)).pow(alpha - 1) |
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testing against pair potential showed a bug in soft-sphere stress.
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Good catch. Looking at the original paper there shouldn't be a minus - https://doi.org/10.1103/PhysRevE.68.011306
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Batch all the things.
Adds general Pair Potential and Pair Force models (allows asym forces). Testing consistency against older classical models for now. Considering leaving classical potentials for now but aim would be to deprecate and remove the implementations and just use the energy functions/force functions here. MultiSoftSphere has largest API changes to the args for setting up the matricies.