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
Equivariant linear model for polarizability
In this example, we demonstrate how to construct a metatensor atomistic model for the polarizability tensor of molecular systems. This example uses the featomic library to compute equivariant descriptors, and scikit-learn to train a linear regression model. The model can then be used in an ASE calculator.
Equivariant linear model for polarizability
The PET-MAD universal potential
This example demonstrates how to use the PET-MAD model with ASE, i-PI and LAMMPS. PET-MAD is a "universal" machine-learning forcefield trained on a dataset that aims to incorporate a very high degree of structural diversity.
The PET-MAD universal potential