“classic” TPS with openpathsampling for LiCl dissociation

LiCl dissociation notebooks

• 1 pytorch ResNet reduced symmetry functions
• 2 emulate production and postprocessing training pytorch pyramid SNN, ResNet top
• 2 emulate production and postprocessing training pytorch pyramidal ResNet
• 2 committor cross correlation
• 1 keras ResNet reduced symmetry functions
• LiCl ion pair dissociation in water
• do aimmd stuff:
• 2 emulate production and postprocessing training

This folder contains a number of notebooks showing how to use aimmd to learn solvent-dependent transition probabilities. Here we use the Behler-Dellago symmetry functions to achieve a permutation-, rotation-, and translation-invariant description of the solvent.