Bulk systems

[faridf]

Does PES learn work with Metalic Bulk systems that are not described as molecules? How would you redifine the z-mat for that to work?

[sgoodlett]

Hi, sorry for not getting to you sooner. Currently, PES-Learn trains a ML model from molecular configuration (geometry) to an energy. For your system, the machinery here could probably be used if you are able to generate a set of configurations for your system based on some coordinates, but PES-Learn assumes it is working on a molecule (or a few small molecules). Could you be more specific regarding your system? For instance, are you considering varying the coordinates within a unit cell? I'm not familiar with bulk systems myself, so I'll need some context. Thanks!