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CompPhysVienna / n2p2

n2p2 - A Neural Network Potential Package
https://compphysvienna.github.io/n2p2/
GNU General Public License v3.0
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Requesting polynomial SFs with compact support: usage example on CuS #136

Open xyttyxy opened 2 years ago

xyttyxy commented 2 years ago

Is your feature request related to a problem? Please describe. It would be helpful if the developers can provide a example potential file on solid state systems using the polynomial SFs.

Describe the solution you'd like The CuS potential from in Bircher, M. P.; Singraber, A.; Dellago, C., arXiv:2010.14414 [cond-mat, physics:physics] (2020) would be a good fit. Notably the hyperparameters were not mentioned in the paper.

singraber commented 2 years ago

Hello!

Here you can find the final published version of the paper you mentioned: https://iopscience.iop.org/article/10.1088/2632-2153/abf817 The hyperparameters for Cu2S can be found in Table V of the supplementary information! (also available as part of the arXiv PDF).

The potential files corresponding to the publication were created before the polynomial symmetry function code was redesigned, which improved the user interface but unfortunately broke compatibility. Hence, they would only work together with a specific commit in the past. So, because they would not work with the current version, I don't want to add them to the repository, sorry..

At least it should not be very difficult to recreate a polynomial SF NNP for Cu2S with the information in the paper and the SI. The data set is available here.