TorchMD-NET for materials

torchmd / torchmd-net

Training neural network potentials

MIT License

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TorchMD-NET for materials #193

Closed guillemsimeon closed 9 months ago

guillemsimeon commented 1 year ago

I am opening this issue to discuss the compatibility of TorchMD-NET for material sciences. To the best of my knowledge, what it is missing in the current framework is just:

Support for periodic boundary conditions, which would be solved by @RaulPPelaez new Distance module (support for triclinic is already possible?)
Computation of stresses.

RaulPPelaez commented 1 year ago

Triclinic is possible except with the Cell list, which one can expect to be faster than the other strategies after something like 16K atoms.