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qball
qball PublicForked from LLNL/qball
Qball (also known as qb@ll) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, molecules, solids, and liquids within the Density Functional The…
C++
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FitSNAP
FitSNAP PublicForked from FitSNAP/FitSNAP
Software for generating SNAP machine-learning interatomic potentials
Python
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