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Ab Initio Simulations Python Packages

Python packages with the GitHub topic ab-initio-simulations. Sorted by relevance, with stars and monthly downloads.
jqmc-project
jqmc

jQMC code implements two real-space ab initio quantum Monte Carlo (QMC) methods. Variatioinal Monte Carlo (VMC) and lattice regularized diffusion Monte Carlo (LRDMC) methods. jQMC achieves high-performance computations especially on GPUs.

634 17 2
shry-project
shry

No description available

497 16 2
QMatSuite
qmatsuite

Quantum Visualization Interacting Toolkit for Ab-initio Simulations

468 79 13
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