theoretical-chemistry
There are 2 repositories under theoretical-chemistry topic.
theochem / iodata
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
quantum-chemistryquantum-chemistry-programsquantum-chemistry-packagescomputational-chemistrycomputational-biologycomputational-physicsfile-format-converterdata-parsingjson-schematheoretical-chemistrymolecular-mechanicsmolecular-dynamicsmolecular-simulationinput-outputfile-formatsfile-format-librarymolecular-dynamics-simulationfile-conversionfile-convertermolecular-electronic-structureLanguage:Python 134tencent-quantum-lab / TenCirChem
Quantum computational chemistry based on TensorCircuit
Language:Python 63- PyVibMSLanguage:Python 41
- LModeA-nano
smutao / LModeA-nano
calculate chemical bond strength in solids, surfaces and molecules
Language:Python 21 marcosdelcueto / MachineLearning_AcceptorDonor
Code allows the use of different machine learning methods to predict efficiency of organic photovoltaics using different descriptors
Language:Python 6matthew-hennefarth / CPET
Analyze classical electric fields within chemical structures
Language:C++ 6High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.
Language:Cuda 6aasthan4 / autogen
Automatic Expression Generator Code using Wicks theorem for Quantum Chemical Theories
Language:Python 5Jeongmin0658 / Tutorial_Kimgroup_kentech
Kentech Tutorial of Advancing Sustainability through Computational Chemistry Methods
Language:Jupyter Notebook 5Code uses different machine learning methods to predict the power conversion efficiency of organic photovoltaic devices with non-fullerene acceptors
Language:Python 5MolarVerse / PQAnalysis
PQAnalysis is a API/CLI python package for the analysis of MD simulations
Language:Python 5Manohara-Ai / UV-Vis_and_Excitation_Energy
Theoretical UV-Vis and Excitation Spectrum using DFT and TDDFT with PySCF
Language:Jupyter Notebook 4HPQC-LABS / Modeling_Matters
GitHub repository for the Matter Modeling Stack Exchange
Language:Roff 3lukaswittmann / 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.
Language:Fortran 3marin-sapunar / cis_nto
Natural transition orbitals for CIS type wave functions.
Language:Fortran 3tensorcircuit / TenCirChem-NG
Quantum computational chemistry based on TensorCircuit
Language:Python 3aslozada / melquiades
Monte Carlo program for simulation of multicomponent systems using arbitrary potential models
Language:Fortran 2- Language:Python 2
mlund / SI-crownether-ion-binding
Counter Intuitive Electrostatics upon Metal Ion Coordination to a Receptor with Two Homotopic Binding Sites
Language:Jupyter Notebook 2Vibrational analysis on PQ output.
Language:Julia 2fabianzott / get_cbs
Complete Basis Set (CBS) Extrapolation from CCSD(T)/cc-pVTZ and CCSD(T)/cc-pVQZ Single Point Energies
Language:Python 1MartinRJDagleish / SCF_MRJD_RS
HF SCF programme written in Rust (for educational purpose)
Language:Jupyter Notebook 1- Three-Arm-Turnstile-Assistant
PyMOL plugin to modify molecular structure via turnstile rotation
Language:Python 1 humberto-jr / humberto-jr.github.io
Personal blog.
Language:HTML 0Matthwolf / pyRecaty
A simple and felxible python script to plot multiple chemical reactive pahtways. It also contains a graphical interface (GUI) script if prefered.
Language:Python 0olibridge01 / 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)
Language:Python 0quantchemdev / quantchemdev.github.io
Quantum Chemistry Development Group
Language:HTML 0QuantumDynamicsLab / PES2MP_ipynb
PES2MP: Get radial coefficients from PES via multipole expansion
Language:Jupyter Notebook
