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#atomistic-simulations (5 Repositories)
Ranked open-source repositories tagged with #atomistic-simulations, scored by pull request acceptance likelihood and maintainer engagement velocity.
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5 repositories tagged #atomistic-simulations
D TierPython 498
mir-group/allegro
Allegro is a code for building highly scalable E(3)-equivariant interatomic potentials
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D TierFOFortran 833
grimme-lab/xtb
Semiempirical Extended Tight-Binding Program Package
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D TierFOFortran 352
crest-lab/crest
CREST - A program for the automated exploration of low-energy molecular chemical space.
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D TierFOFortran 434
dftbplus/dftbplus
DFTB+ general package for performing fast atomistic simulations
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D TierFOFortran 256
pierrehirel/atomsk
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
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