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aimd

Here are 2 public repositories matching this topic...

SPARC-X / SPARC

Simulation Package for Ab-initio Real-space Calculations

hpc portable density-functional-theory large-scale massively-parallel boundary-conditions electronic-structure kohn-sham aimd easy-install finite-difference-method dft-calculations structural-optimization real-space machine-learned-potential

Updated Dec 11, 2024
C

microsoft / LightAIMD

A lightweight ab initio molecular dynamics simulation program

simulation molecular-dynamics density-functional-theory hartree-fock aimd

Updated Apr 5, 2024
C

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