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An open API service indexing awesome lists of open source software.
Projects in Awesome Lists tagged with theoretical-chemistry
A curated list of projects in awesome lists tagged with theoretical-chemistry .
https://github.com/theochem/iodata
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
computational-biology computational-chemistry computational-physics data-parsing file-conversion file-converter file-format-converter file-format-library file-formats input-output json-schema molecular-dynamics molecular-dynamics-simulation molecular-electronic-structure molecular-mechanics molecular-simulation quantum-chemistry quantum-chemistry-packages quantum-chemistry-programs theoretical-chemistry
Last synced: 15 Dec 2024
https://github.com/smutao/PyVibMS
A PyMOL plugin for visualizing vibrations in molecules and solids
computational-chemistry computational-physics pymol pymol-plugin quantum-chemistry theoretical-chemistry vibrational-spectroscopy
Last synced: 20 Nov 2024
https://github.com/theochem/cugbasis
High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.
atoms-in-molecules computational-chemistry conceptual-dft cuda electron-density gpu python qtaim quantum quantum-chemistry theoretical-chemistry
Last synced: 17 Nov 2024
https://github.com/lukaswittmann/qube
QUBE (Quantum chemistry Utility for Benchmark Evaluation) is a Fortran-based tool designed for extracting energies from the output files of quantum chemistry calculations for large benchmark sets.
computational-chemistry orca-quantum-chemistry quantum-chemistry theoretical-chemistry
Last synced: 06 Nov 2024
https://github.com/olibridge01/nonlineardissipativesystems
Quantum reaction rates in nonlinear dissipative systems with Python and NumPy
chemical-physics path-integral rpmd theoretical-chemistry
Last synced: 16 Dec 2024
