Python library for reading, writing, and converting computational chemistry file formats and generating input files.
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Updated
Sep 18, 2024 - Python
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
Quantum computational chemistry based on TensorCircuit
A PyMOL plugin for visualizing vibrations in molecules and solids
calculate chemical bond strength in solids, surfaces and molecules
Code allows the use of different machine learning methods to predict efficiency of organic photovoltaics using different descriptors
Analyze classical electric fields within chemical structures
Code uses different machine learning methods to predict the power conversion efficiency of organic photovoltaic devices with non-fullerene acceptors
Automatic Expression Generator Code using Wicks theorem for Quantum Chemical Theories
PQAnalysis is a API/CLI python package for the analysis of MD simulations
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.
Kentech Tutorial of Advancing Sustainability through Computational Chemistry Methods
Natural transition orbitals for CIS type wave functions.
GitHub repository for the Matter Modeling Stack Exchange
Vibrational analysis on PQ output.
Counter Intuitive Electrostatics upon Metal Ion Coordination to a Receptor with Two Homotopic Binding Sites
Monte Carlo program for simulation of multicomponent systems using arbitrary potential models
PyMOL plugin to modify molecular structure via turnstile rotation
Complete Basis Set (CBS) Extrapolation from CCSD(T)/cc-pVTZ and CCSD(T)/cc-pVQZ Single Point Energies
HF SCF programme written in Rust (for educational purpose)
Theoretical UV-Vis and Excitation Spectrum using DFT and TDDFT with PySCF
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