metatensor

Metatensor is a library providing a cross-platform data interchange API for atomistic simulation and beyond. It also powers metatomic – an API to define atomistic models that can be used to run simulations using several different atomistic simulation packages and metatrain a set of tools to facilitate training and evaluating ML models.

Atomistic Water Model for Molecular Dynamics
In this example, we demonstrate how to construct a metatensor atomistic model for flexible three and four-point water model, with parameters optimized for use together with quantum-nuclear-effects-aware path integral simulations (cf. Habershon et al., JCP (2009)). The model also demonstrates the use of torch-pme, a Torch library for long-range interactions, and uses the resulting model to perform demonstrative molecular dynamics simulations.
Atomistic Water Model for Molecular Dynamics