Search Results - RepositoryStats

61

102

gpl-3.0

19

A machine learning environment for atomic-scale modeling in surface science and catalysis.

python catalyst catalysis nanotechnology machine-learning materials-science materials-informatics computational-chemistry atomistic-machine-learning

Created 2018-04-20

1,960 commits to master branch, last one about a year 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

912 commits to master branch, last one a day ago

14

36

gpl-3.0

2

yadg: yet another datagram

parser batteries catalysis data-science chromatography electrochemistry

Created 2022-01-13

382 commits to main branch, last one 6 days ago