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@lab-cosmo

Laboratory of Computational Science and Modeling

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

External Projects

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.

rascaline: a library to compute representations for atomistic machine learning

Tutorials and Examples:

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

Legacy code:

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 They are functional and working, but no longer maintained.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:https://gle4md.org/

pamm tools for the Probabilistic Analysis of Molecular Motifs method

sketchmap a suite of programs to perform non-linear dimensionality reduction

Pinned Loading

  1. chemiscope chemiscope Public

    An interactive structure/property explorer for materials and molecules

    TypeScript 121 29

  2. metatensor metatensor Public

    Self-describing sparse tensor data format for atomistic machine learning and beyond

    Python 45 14

  3. sphericart sphericart Public

    Multi-language library for the calculation of spherical harmonics in Cartesian coordinates

    C++ 58 11

  4. librascal librascal Public

    A scalable and versatile library to generate representations for atomic-scale learning

    C++ 79 20

Repositories

Showing 10 of 50 repositories
  • chemiscope Public

    An interactive structure/property explorer for materials and molecules

    lab-cosmo/chemiscope’s past year of commit activity
    TypeScript 121 BSD-3-Clause 29 34 (1 issue needs help) 1 Updated Jul 18, 2024
  • metatrain Public

    Training and evaluating machine learning models for atomistic systems.

    lab-cosmo/metatrain’s past year of commit activity
    Python 14 BSD-3-Clause 3 20 1 Updated Jul 18, 2024
  • ShiftML Public
    lab-cosmo/ShiftML’s past year of commit activity
    Python 0 BSD-3-Clause 0 0 0 Updated Jul 17, 2024
  • sphericart Public

    Multi-language library for the calculation of spherical harmonics in Cartesian coordinates

    lab-cosmo/sphericart’s past year of commit activity
    C++ 58 MIT 11 15 6 Updated Jul 17, 2024
  • metatensor Public

    Self-describing sparse tensor data format for atomistic machine learning and beyond

    lab-cosmo/metatensor’s past year of commit activity
    Python 45 BSD-3-Clause 14 68 (6 issues need help) 12 Updated Jul 16, 2024
  • metatensor-docs Public

    Documentation hosting for metatensor

    lab-cosmo/metatensor-docs’s past year of commit activity
    HTML 0 0 0 0 Updated Jul 16, 2024
  • lammps Public Forked from lammps/lammps

    Internal COSMO developments of LAMMPS source

    lab-cosmo/lammps’s past year of commit activity
    C++ 1 GPL-2.0 1,686 1 1 Updated Jul 15, 2024
  • pet Public Forked from spozdn/pet

    Point Edge Transformer

    lab-cosmo/pet’s past year of commit activity
    Python 0 MIT 5 1 0 Updated Jul 15, 2024
  • software-cookbook Public

    The COSMO cookbook contains recipes for atomic-scale modelling for materials and molecules

    lab-cosmo/software-cookbook’s past year of commit activity
    Python 10 BSD-3-Clause 1 2 2 Updated Jul 3, 2024
  • plumed2 Public Forked from plumed/plumed2
    lab-cosmo/plumed2’s past year of commit activity
    C++ 1 LGPL-3.0 280 0 0 Updated Jun 27, 2024

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