libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
Fortran 403 131
Materials science with Python at the atomic-scale
Python 246 69
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Python Nested Sampling for Materials, the Next Generation
Nested Sampling code
python workflow toolkit
Display Atoms with Python
Extended XYZ specification and parsers
Fast neighbour list for particle simulations on CPUs and GPUs
Extended XYZ read/write support for Julia
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