Hi there! This is the github page of the COSMO lab. In this repository you can find the software developed by our group, collaborators and friends.

We publish our code because we believe in open science and want the community to both benefit from our work and contribute to it.

Clone, enjoy... and cite

Besides the repositories we pin below we develop the following projects.

i-pi a universal force engine designed to be used together with an ab-initio, empirical or machine-learning force field (or a combination of these!) to run molecular dynamics simulations, including nuclear quantum effects.

scikit-matter: a collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities.

metatensor: a data storage and exchange format created for atomistic machine learning, and a standard interface to load and execute ML models in various simulation engines

featomic: a library to compute representations for atomistic machine learning

atomistic-cookbook an online, interactive collection of "recipes" to perform different kinds of atomistic simulations, from path integral dynamics to the training of a ML model

kernel-tutorials a set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling

sampling-tutorial a set of exercise files and handouts for a sampling tutorial, from thermostatting to non-linear dimensionality reduction

We list below a collection of legacy codes and tools developed in our lab. They are functional and working, but no longer maintained.

gle4md colored-noise thermostats for molecular dynamics: http://gle4md.org/

pamm tools for the Probabilistic Analysis of Molecular Motifs method

sketchmap a suite of programs to perform non-linear dimensionality reduction: http://sketchmap.org