NepTrain documentation

Welcome to NepTrain – an advanced automation toolkit for training neuroevolution potential (NEP). Simplify your workflows with seamless integration of GPUMD, VASP, and NEP, offering features like perturbation, active learning, single-point energy calculations, and efficient potential training.

Documentation:

• install
  • Prerequisites
  • Installation Steps
  • Configuration File
• command
  • nep
  • gpumd
  • select
  • vasp
  • dft
  • perturb
  • init
  • train
• example
  • CsPbI3