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libAtoms

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QUIP QUIP Public

libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io

Fortran 403 131
matscipy matscipy Public

Materials science with Python at the atomic-scale

Python 247 70

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All C C++ CSS Dockerfile Fortran Julia Jupyter Notebook Python Shell

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Showing 10 of 31 repositories

matscipy Public
Materials science with Python at the atomic-scale

libAtoms/matscipy's past year of commit activity

Python 247 LGPL-2.1 70 19 5 Updated Oct 11, 2026
matscipy-neighbours Public
Fast neighbour list for particle simulations on CPUs and GPUs

libAtoms/matscipy-neighbours's past year of commit activity

C++ 9 MIT 3 0 1 Updated Oct 9, 2026
extxyz Public
Extended XYZ specification and parsers

libAtoms/extxyz's past year of commit activity

Python 27 MIT 7 2 0 Updated Oct 2, 2026
pymatnext Public
Python Nested Sampling for Materials, the Next Generation

libAtoms/pymatnext's past year of commit activity

Python 8 6 4 0 Updated Sep 30, 2026
pymatnest Public
Nested Sampling code

libAtoms/pymatnest's past year of commit activity

Jupyter Notebook 37 GPL-3.0 25 3 4 Updated Sep 1, 2026
workflow Public
python workflow toolkit

libAtoms/workflow's past year of commit activity

Python 42 GPL-2.0 21 67 5 Updated Aug 22, 2026
QUIP Public
libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io

libAtoms/QUIP's past year of commit activity

Fortran 403 131 116 3 Updated Aug 22, 2026
dap Public
Display Atoms with Python

libAtoms/dap's past year of commit activity

Python 2 2 0 0 Updated Jul 15, 2026
GAP Public

libAtoms/GAP's past year of commit activity

Fortran 49 21 0 2 Updated Jul 5, 2026
ExtXYZ.jl Public
Extended XYZ read/write support for Julia

libAtoms/ExtXYZ.jl's past year of commit activity

Julia 18 MIT 6 3 0 Updated Jun 17, 2026

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