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    31 repositories

    • matscipy

      Public
      Materials science with Python at the atomic-scale
      Python
      •
      GNU Lesser General Public License v2.1
      •70•246•27•20•Updated Sep 23, 2026Sep 23, 2026

    • pymatnext

      Public
      Python Nested Sampling for Materials, the Next Generation
      Python
      •
      Other
      •6•8•4•0•Updated Sep 17, 2026Sep 17, 2026

    • pymatnest

      Public
      Nested Sampling code
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •25•37•3•4•Updated Sep 1, 2026Sep 1, 2026

    • workflow

      Public
      python workflow toolkit
      Python
      •
      GNU General Public License v2.0
      •21•43•67•5•Updated Aug 22, 2026Aug 22, 2026

    • QUIP

      Public
      libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
      Fortran
      •131•403•116•3•Updated Aug 22, 2026Aug 22, 2026

    • dap

      Public
      Display Atoms with Python
      Python
      •
      Other
      •2•2•0•0•Updated Jul 15, 2026Jul 15, 2026

    • extxyz

      Public
      Extended XYZ specification and parsers
      Python
      •
      MIT License
      •7•27•2•0•Updated Jul 15, 2026Jul 15, 2026

    • matscipy-neighbours

      Public
      Fast neighbour list for particle simulations on CPUs and GPUs
      C++
      •
      MIT License
      •3•9•0•1•Updated Jul 13, 2026Jul 13, 2026

    • GAP

      Public
      Fortran
      •
      Other
      •21•49•0•2•Updated Jul 5, 2026Jul 5, 2026

    • ExtXYZ.jl

      Public
      Extended XYZ read/write support for Julia
      Julia
      •
      MIT License
      •6•18•3•0•Updated Jun 17, 2026Jun 17, 2026

    • soap_turbo

      Public
      Fortran
      •
      Other
      •10•9•5•0•Updated May 29, 2026May 29, 2026

    • fox

      Public
      A Fortran XML library
      Fortran
      •
      Other
      •56•2•0•0•Updated May 11, 2026May 11, 2026

    • libcleri

      Public
      Libcleri is a powerful tool to build languages. From a built language, libcleri can automatically create parse trees, which are data structures representing ho…
      C
      •
      MIT License
      •11•0•0•0•Updated Apr 30, 2026Apr 30, 2026

    • abcd

      Public
      Python
      •5•3•26•2•Updated Jun 26, 2025Jun 26, 2025

    • ExPyRe

      Public
      Execute Python Remotely
      Python
      •
      GNU General Public License v2.0
      •6•7•9•0•Updated Mar 20, 2025Mar 20, 2025

    • universalSOAP

      Public
      heuristics to define SOAP parameters for the all chemical elements
      Python
      •
      GNU General Public License v2.0
      •1•3•1•0•Updated May 19, 2024May 19, 2024

    • extxyz-ase

      Public
      Extendex XYZ I/O Plugin for the Atomic Simulation Environment (ASE)
      Python
      •
      MIT License
      •1•0•0•0•Updated Sep 20, 2023Sep 20, 2023

    • quippy-wheels

      Public archive
      Build PyPI wheels for quippy
      Shell
      •
      GNU General Public License v3.0
      •0•1•0•0•Updated Sep 14, 2022Sep 14, 2022

    • libatoms.github.io

      Public
      Public web site for QUIP and friends
      CSS
      •
      GNU General Public License v2.0
      •1•0•1•0•Updated Jun 22, 2022Jun 22, 2022

    • phonofit

      Public
      python wrapper around phonopy and phono3py, includes scripts to fit potentials to phonon displacement data
      GNU General Public License v2.0
      •0•1•1•0•Updated Mar 23, 2022Mar 23, 2022

    • testing-framework

      Public
      Jupyter Notebook
      •8•11•5•2•Updated Feb 10, 2022Feb 10, 2022

    • quip-docker

      Public
      Dockerfile
      •0•2•0•1•Updated Jul 8, 2021Jul 8, 2021

    • docker-quip-base

      Public archive
      Deprecated repo. If you think you anything need from this, look at quip-docker and scream if it's not there
      Jupyter Notebook
      •1•1•2•0•Updated Jun 13, 2019Jun 13, 2019

    • JuLibAtoms

      Public
      Various Julia Packages to interact with ASE and Libatoms
      MIT License
      •2•1•1•0•Updated Jun 9, 2019Jun 9, 2019

    • GAP-doc

      Public archive
      Obsoleted! Documentation pages for GAP
      Python
      •0•1•0•1•Updated Mar 21, 2019Mar 21, 2019

    • silicon-testing-framework

      Public
      Testing framework for silicon interatomic potentials
      Python
      •7•10•2•0•Updated Jan 26, 2019Jan 26, 2019

    • Atoms.jl

      Public archive
      Julia codes for molecular simulations
      Jupyter Notebook
      •1•7•1•0•Updated Mar 5, 2018Mar 5, 2018

    • lammps

      Public
      Public development project of the LAMMPS MD software package
      C++
      •
      GNU General Public License v2.0
      •2.1k•0•0•0•Updated Jul 25, 2017Jul 25, 2017

    • abcd-2016

      Public archive
      Atom-Based Configuration Database
      Python
      •
      GNU General Public License v2.0
      •1•2•4•0•Updated Apr 5, 2016Apr 5, 2016

    • QUIPforLAMMPS

      Public archive
      Interface between QUIP (http://www.libatoms.org) and LAMMPS (http://lammps.sandia.gov/) MD codes
      C++
      •4•2•0•0•Updated Sep 4, 2015Sep 4, 2015
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