3 results found Sort:

theochem
iodata theochem
48
135
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 6 months ago
tencent-quantum-lab
TenCirChem tencent-quantum-lab
11
63
other
0
Quantum computational chemistry based on TensorCircuit
jax cupy nisq pyscf python chemistry quantum-noise tensor-network quantum-circuit quantum-computing quantum-simulation theoretical-chemistry computational-chemistry
Created 2023-03-18
36 commits to master branch, last one 2 months ago
smutao
PyVibMS smutao
8
41
bsd-2-clause
5
A PyMOL plugin for visualizing vibrations in molecules and solids
pymol pymol-plugin quantum-chemistry computational-physics theoretical-chemistry computational-chemistry vibrational-spectroscopy
Created 2020-06-25
44 commits to master branch, last one 4 months ago