Welcome to Chemtrain’s documentation!

Chemtrain is a collection of training algorithms to parametrize MD potentials. It builds on MD functionality provided by JAX MD and occasionally extends them. These extensions are gathered in the jax_md_mod module.

This documentation ist still in its infancey! In the next weeks and months, the documentation will be fully built.

Chemtrain

• Neural Networks
• Layers
• Sparse Graph

JAX MD extensions

• Custom Space
  • init_fractional_coordinates()

Indices and tables

• Index

• Module Index

• Search Page