2 results found Sort:

molmod
psiflow molmod
7
122
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
837 commits to main branch, last one 10 days ago
QChASM
AaronTools.py QChASM
8
45
gpl-3.0
4
Python tools for automating routine tasks encountered when running quantum chemistry computations.
dft psi4 rrho python compchem gaussian catalysis ir-spectra thermochemistry dft-calculations quantum-chemistry steric-parameters sterimol-parameters vibrational-entropies orca-quantum-chemistry computational-chemistry density-functional-theory quantum-chemistry-automation quasi-harmonic-approximation
Created 2019-06-05
912 commits to master branch, last one a day ago