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46

134

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 5 months ago

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 about a month ago

8

40

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 2 months ago