Added a few classes util for structure relaxations (in particular MOMONANO) #415
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jnsLs
commented
Jun 1, 2022
jnsLs
commented
- added batch-wise atoms converter
- modified ase_interface (for optimization)
- added neighborlist wrapper (for postprocessing of the nbh list, e.g., neglecting neighbors)
- adapted Skin NBL documentation
…e specified, molecule is saved in extxyz file
ktschuett
requested changes
Jun 8, 2022
| @@ -29,6 +31,37 @@ class CacheException(Exception): | |||
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| class NeighborlistWrapper(Transform): | |||
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why is this needed? why not add a separate preprocessing layer?
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for the training procedure you are right: one could just use a separate preprocessing layer. However, in the scope of MD and structure relaxation, this wrapper makes it more convenient to use NBL postprocessing. For example, the AtomsConverter in its current state does not allow the usage of additional pre/postprocessing. One would either have to implement a postprocessing parameter there or keep it as is and use the nbl wrapper instead.
ktschuett
approved these changes
Jun 17, 2022
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