3 results found Sort:

doyle-lab-ucla
auto-qchem doyle-lab-ucla
18
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 15 days ago
SPARC-X
SPARC SPARC-X
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
539 commits to master branch, last one 22 days ago
cyllab
ccinput cyllab
7
42
bsd-3-clause
2
Computational Chemistry Input Generator
python dft-calculations computational-chemistry quantum-chemistry-automation
Created 2022-01-12
201 commits to main branch, last one 2 months ago