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Dear JOSS team, as part of a [project](https://potentials.rub.de/2022/index.php) we developed a set of workflows in the field of computational materials science. The workflows encompass everything fro…
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Dear developers,
I am using QUIP to obtain the interatomic potential of an amorphous system. I have some questions about the "core_param_file" keyword:
1) instead of using in the same input file…
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**Submitting author:** @rohskopf (Andrew Rohskopf)
**Repository:** https://github.com/FitSNAP/FitSNAP
**Branch with paper.md** (empty if default branch):
**Version:** 3
**Editor:** @jmschrei
**Review…
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**Submitting author:** @pastewka (Lars Pastewka)
**Repository:** https://github.com/libAtoms/matscipy
**Branch with paper.md** (empty if default branch):
**Version:** v1.0.0
**Editor:** @diehlpk
…
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**Summary**
Using `fix addforce` during `minimize` seems not to be working when using kokkos/cuda (`-k on g 1 -sf kk -pk kokkos`). Everything works as expected when using the same lammps binary wit…
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Along with training interatomic potentials, "physics-inspired atomic descriptors can be used to rationalize the relationship between atom configurations and material properties" [Physics-Inspired Stru…
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LAMMPS can calculate a fair number of descriptors used by machine learned interatomic potentials, these should be available to fit a model upon.
This will require new 'calculators' to be generated …
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The docs seem to indicate that SiLU is a possible fused nonlinearity, listing Conv + SiLU as a fusion option (https://intel.github.io/intel-extension-for-pytorch/tutorials/features/graph_optimization.…
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excuse me, We're doing some work on interatomic potentials. And We are very interested in your research work about iron.So, Can you tell me if these data are from this [paper](https://journals.aps.org…
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Hello, Professor Y.Mishin and Dr. James Hickman,
May I ask what activation function you are using when building PINNs