Tutorials

Datasets

• DataContainer

• DataSet

• DataLoader

• DataReader

Sampling

• MD

• MC

• NMS

• Meta

Reference Calculator

• ASE Calculators

• Template local

• Template slurm

Model Selection and Training

• Model Setup (PhysNet, PaiNN)

• Model Training

Model Application

• as ASE Calculator

• as CHARMM(PyCHARMM) custom energy function (ML/MM simulation)

Note

This project is under active development.