Python library for reading, writing, and converting computational chemistry file formats and generating input files.
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Updated
May 29, 2024 - Python
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
PQAnalysis is a API/CLI python package for the analysis of MD simulations
Quantum Chemistry Development Group
Counter Intuitive Electrostatics upon Metal Ion Coordination to a Receptor with Two Homotopic Binding Sites
GitHub repository for the Matter Modeling Stack Exchange
Natural transition orbitals for CIS type wave functions.
Automatic Expression Generator Code using Wicks theorem for Quantum Chemical Theories
Quantum computational chemistry based on TensorCircuit
HF SCF programme written in Rust (for educational purpose)
Kentech Tutorial of Advancing Sustainability through Computational Chemistry Methods
Quantum reaction rates in nonlinear dissipative systems with Python and NumPy
PES2MP: Get radial coefficients from PES via multipole expansion
Complete Basis Set (CBS) Extrapolation from CCSD(T)/cc-pVTZ and CCSD(T)/cc-pVQZ Single Point Energies
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.
Code uses different machine learning methods to predict the power conversion efficiency of organic photovoltaic devices with non-fullerene acceptors
Code allows the use of different machine learning methods to predict efficiency of organic photovoltaics using different descriptors
A simple and felxible python script to plot multiple chemical reactive pahtways. It also contains a graphical interface (GUI) script if prefered.
calculate chemical bond strength in solids, surfaces and molecules
A PyMOL plugin for visualizing vibrations in molecules and solids
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