Python library for reading, writing, and converting computational chemistry file formats and generating input files.
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Updated
Jun 12, 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
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
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
A simple and felxible python script to plot multiple chemical reactive pahtways. It also contains a graphical interface (GUI) script if prefered.
Quantum reaction rates in nonlinear dissipative systems with Python and NumPy
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