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Build examples to enable people to train potentials sans n2p2 and use all the "rascal goodies"

Open rosecers opened this issue 4 years ago • 2 comments

rosecers avatar Feb 04 '21 13:02 rosecers

Could include recreating previously trained potentials with rascal

rosecers avatar Feb 04 '21 13:02 rosecers

Right now we're thinking of three notebooks:

  • [ ] Update and document MLIP_example.ipynb (see #314 )
  • [ ] Running with i-PI (and eventually LAMMPS)
  • [ ] Optimizing a potential for speed (e.g. feature sparsification, radial splining and contraction)

max-veit avatar Feb 04 '21 13:02 max-veit