3 results found Sort:

molmod
psiflow molmod
10
130
mit
4
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
892 commits to main branch, last one 10 days ago
QChASM
AaronTools.py QChASM
8
46
gpl-3.0
3
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
949 commits to master branch, last one 4 days ago
radi0sus
xyz2tab radi0sus
6
35
bsd-3-clause
4
Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables
xyz bond orca xmol angle table length tables viewer xyz-files xyz-reader xyz-viewer coordinates visualization best-fit-plane torsion-angles dihedral-angles dft-calculations molecule-visualization orca-quantum-chemistry
Created 2021-11-18
155 commits to main branch, last one about a year ago