3 results found Sort:

theochem
iodata theochem
46
130
lgpl-3.0
10
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
json-schema data-parsing file-formats input-output file-converter file-conversion quantum-chemistry molecular-dynamics file-format-library molecular-mechanics molecular-simulation computational-biology computational-physics file-format-converter theoretical-chemistry computational-chemistry quantum-chemistry-packages quantum-chemistry-programs molecular-dynamics-simulation molecular-electronic-structure
Created 2017-08-13
1,569 commits to main branch, last one 2 months ago
aromanro
HartreeFock aromanro
16
53
gpl-3.0
7
A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals
mfc atom eigen orbital physics quantum gaussian gdi-plus molecule hartree-fock quantum-chemistry quantum-mechanics self-constent-field computational-physics computational-chemistry quantum-chemistry-programs
Created 2016-09-18
289 commits to master branch, last one 2 months ago
dralgroup
mlatom dralgroup
9
46
other
3
AI-enhanced computational chemistry
deep-learning kernel-method neural-network machine-learning quantum-chemistry quantum-mechanics artificial-intelligence computational-chemistry kernel-ridge-regression machine-learning-potential quantum-chemistry-programs
Created 2023-08-16
62 commits to main branch, last one 6 days ago