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: 05 Apr 2025
https://github.com/tencent-quantum-lab/tencirchem
Quantum computational chemistry based on TensorCircuit
chemistry computational-chemistry cupy jax nisq pyscf python quantum-circuit quantum-computing quantum-noise quantum-simulation tensor-network theoretical-chemistry
Last synced: 14 Apr 2025
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/manohara-ai/uv-vis_and_excitation_energy
Theoretical UV-Vis and Excitation Spectrum using DFT and TDDFT with PySCF
chemistry dft dft-calculations science-research simulation tddft theoretical-chemistry theoretical-physics
Last synced: 27 Dec 2024
https://github.com/tensorcircuit/tencirchem-ng
Quantum computational chemistry based on TensorCircuit
chemistry computational-chemistry cupy jax nisq pyscf python quantum-chemistry quantum-circuit quantum-computing quantum-noise quantum-simulation tensor-network theoretical-chemistry
Last synced: 19 Apr 2025
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: 17 Feb 2025
https://github.com/aslozada/melquiades
Monte Carlo program for simulation of multicomponent systems using arbitrary potential models
lennard-jones-potential monte-carlo physicochemical potential simulation theoretical-chemistry yukawa
Last synced: 25 Feb 2025
https://github.com/olibridge01/nonlineardissipativesystems
RPMD code for the paper "Quantum Rates in Dissipative Systems with Spatially Varying Friction", Oli Bridge et al., J. Chem. Phys., 2024. (https://doi.org/10.1063/5.0216823)
chemical-physics path-integral rpmd theoretical-chemistry
Last synced: 03 Apr 2025
