theoretical-chemistry
There are 27 repositories under theoretical-chemistry topic.
theochem/iodata
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
tencent-quantum-lab/TenCirChem
Quantum computational chemistry based on TensorCircuit
smutao/PyVibMS
A PyMOL plugin for visualizing vibrations in molecules and solids
smutao/LModeA-nano
calculate chemical bond strength in solids, surfaces and molecules
marcosdelcueto/MachineLearning_AcceptorDonor
Code allows the use of different machine learning methods to predict efficiency of organic photovoltaics using different descriptors
matthew-hennefarth/CPET
Analyze classical electric fields within chemical structures
theochem/cuGBasis
High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.
aasthan4/autogen
Automatic Expression Generator Code using Wicks theorem for Quantum Chemical Theories
marcosdelcueto/NonFullereneAcceptorPrediction
Code uses different machine learning methods to predict the power conversion efficiency of organic photovoltaic devices with non-fullerene acceptors
Jeongmin0658/Tutorial_Kimgroup_kentech
Kentech Tutorial of Advancing Sustainability through Computational Chemistry Methods
MolarVerse/PQAnalysis
PQAnalysis is a API/CLI python package for the analysis of MD simulations
HPQC-LABS/Modeling_Matters
GitHub repository for the Matter Modeling Stack Exchange
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.
Manohara-Ai/UV-Vis_and_Excitation_Energy
Theoretical UV-Vis and Excitation Spectrum using DFT and TDDFT with PySCF
marin-sapunar/cis_nto
Natural transition orbitals for CIS type wave functions.
aslozada/melquiades
Monte Carlo program for simulation of multicomponent systems using arbitrary potential models
mlund/SI-crownether-ion-binding
Counter Intuitive Electrostatics upon Metal Ion Coordination to a Receptor with Two Homotopic Binding Sites
MolarVerse/VibrationalAnalysis.jl
Vibrational analysis on PQ output.
fabianzott/get_cbs
Complete Basis Set (CBS) Extrapolation from CCSD(T)/cc-pVTZ and CCSD(T)/cc-pVQZ Single Point Energies
HTY-DBY/orcacal
使用 python 调用 ORCA 进行理论化学的计算，并封装了常用计算方法。DFT/量子化学/理论计算/理论化学/第一性原理
MartinRJDagleish/SCF_MRJD_RS
HF SCF programme written in Rust (for educational purpose)
smutao/Three-Arm-Turnstile-Assistant
PyMOL plugin to modify molecular structure via turnstile rotation
humberto-jr/humberto-jr.github.io
Personal blog.
Matthwolf/pyRecaty
A simple and felxible python script to plot multiple chemical reactive pahtways. It also contains a graphical interface (GUI) script if prefered.
olibridge01/NonlinearDissipativeSystems
Quantum reaction rates in nonlinear dissipative systems with Python and NumPy
quantchemdev/quantchemdev.github.io
Quantum Chemistry Development Group
QuantumDynamicsLab/PES2MP_ipynb
PES2MP: Get radial coefficients from PES via multipole expansion