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FermiQC
Fermi.jl FermiQC
24
135
mit
5
Fermi quantum chemistry program
mp2 julia physics chemistry hartree-fock coupled-cluster quantum-chemistry molecular-modeling
Created 2020-06-23
685 commits to master branch, last one 2 years ago
molmod
psiflow molmod
7
117
mit
6
scalable molecular simulation
dft cp2k gpaw plumed2 pytorch coupled-cluster machine-learning enhanced-sampling quantum-chemistry transfer-learning molecular-dynamics orca-quantum-chemistry free-energy-calculations
Created 2022-11-18
832 commits to main branch, last one 3 days ago