metatomic 0.1.0

Atomistic machine learning models you can use everywhere for everything

metatomic is a library that defines a common interface between atomistic machine learning models, and atomistic simulation engines. Our main goal is to define and train models once, and then be able to re-use them across many different simulation engines (such as LAMMPS, GROMACS, etc.). We strive to achieve this goal without imposing any structure on the model itself, and to allow any model architecture to be used.

Documentation

For details, tutorials, and examples, please have a look at our documentation.

Contributors

Thanks goes to all people that make metatensor possible:

We always welcome new contributors. If you want to help us take a look at our contribution guidelines and afterwards you may start with an open issue marked as good first issue.