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

lab-cosmo / librascal

A scalable and versatile library to generate representations for atomic-scale learning

https://lab-cosmo.github.io/librascal/

GNU Lesser General Public License v2.1

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Open rosecers opened 3 years ago

rosecers commented 3 years ago

Could include recreating previously trained potentials with rascal

max-veit commented 3 years ago

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)