Search Results - RepositoryStats

17

88

gpl-3.0

5

Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.

feature automation cheminformatics dft-calculations machine-learning

Created 2019-11-12

344 commits to master branch, last one about a month ago

38

73

gpl-3.0

9

Simulation Package for Ab-initio Real-space Calculations

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

Created 2020-05-20

579 commits to master branch, last one 5 days ago

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

920 commits to master branch, last one 6 days ago

7

42

bsd-3-clause

2

Computational Chemistry Input Generator

python dft-calculations computational-chemistry quantum-chemistry-automation

Created 2022-01-12

202 commits to main branch, last one 20 days ago