Topic: "theoretical-chemistry"
theochem/iodata
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
Language: Python - Size: 5.08 MB - Last synced at: 3 days ago - Pushed at: about 2 months ago - Stars: 138 - Forks: 47
tencent-quantum-lab/TenCirChem
Quantum computational chemistry based on TensorCircuit
Language: Python - Size: 2.54 MB - Last synced at: 13 days ago - Pushed at: 26 days ago - Stars: 64 - Forks: 13
smutao/PyVibMS
A PyMOL plugin for visualizing vibrations in molecules and solids
Language: Python - Size: 2.81 MB - Last synced at: 7 days ago - Pushed at: 10 months ago - Stars: 42 - Forks: 8
smutao/LModeA-nano
calculate chemical bond strength in solids, surfaces and molecules
Language: Python - Size: 112 KB - Last synced at: 7 days ago - Pushed at: over 2 years ago - Stars: 23 - Forks: 2
theochem/cuGBasis
High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.
Language: Cuda - Size: 62.8 MB - Last synced at: 2 days ago - Pushed at: 2 days ago - Stars: 9 - Forks: 4
MolarVerse/PQAnalysis
PQAnalysis is a API/CLI python package for the analysis of MD simulations
Language: Python - Size: 13.9 MB - Last synced at: 24 days ago - Pushed at: 3 months ago - Stars: 6 - Forks: 1
matthew-hennefarth/CPET
Analyze classical electric fields within chemical structures
Language: C++ - Size: 1.7 MB - Last synced at: over 1 year ago - Pushed at: almost 4 years ago - Stars: 6 - Forks: 1
tensorcircuit/TenCirChem-NG
Quantum computational chemistry based on TensorCircuit
Language: Python - Size: 3.52 MB - Last synced at: 2 days ago - Pushed at: 23 days ago - Stars: 5 - Forks: 4
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
Language: Python - Size: 88 MB - Last synced at: 28 days ago - Pushed at: 9 months ago - Stars: 5 - Forks: 1
aasthan4/autogen
Automatic Expression Generator Code using Wicks theorem for Quantum Chemical Theories
Language: Python - Size: 1.54 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 5 - Forks: 1
marcosdelcueto/NonFullereneAcceptorPrediction
Code uses different machine learning methods to predict the power conversion efficiency of organic photovoltaic devices with non-fullerene acceptors
Language: Python - Size: 412 KB - Last synced at: over 1 year ago - Pushed at: about 2 years ago - Stars: 5 - Forks: 0
Manohara-Ai/UV-Vis_and_Excitation_Energy
Theoretical UV-Vis and Excitation Spectrum using DFT and TDDFT with PySCF
Language: Jupyter Notebook - Size: 385 KB - Last synced at: 3 months ago - Pushed at: 8 months ago - Stars: 4 - Forks: 0
marcosdelcueto/MachineLearning_AcceptorDonor
Code allows the use of different machine learning methods to predict efficiency of organic photovoltaics using different descriptors
Language: Python - Size: 1.71 MB - Last synced at: over 1 year ago - Pushed at: over 2 years ago - Stars: 4 - Forks: 3
marin-sapunar/cis_nto
Natural transition orbitals for CIS type wave functions.
Language: Fortran - Size: 713 KB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 3 - Forks: 1
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.
Language: Fortran - Size: 23.4 KB - Last synced at: 3 months ago - Pushed at: almost 2 years ago - Stars: 3 - Forks: 0
MolarVerse/VibrationalAnalysis.jl
Vibrational analysis on PQ output.
Language: Julia - Size: 614 KB - Last synced at: 9 days ago - Pushed at: about 1 year ago - Stars: 2 - Forks: 0
mlund/SI-crownether-ion-binding
Counter Intuitive Electrostatics upon Metal Ion Coordination to a Receptor with Two Homotopic Binding Sites
Language: Jupyter Notebook - Size: 40.4 MB - Last synced at: 4 months ago - Pushed at: over 1 year ago - Stars: 2 - Forks: 0
Jeongmin0658/kentech_tutorial_EFchem
Kentech Tutorial of Advancing Sustainability through Computational Chemistry Methods
Language: Jupyter Notebook - Size: 54.8 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 2 - Forks: 2
aslozada/melquiades
Monte Carlo program for simulation of multicomponent systems using arbitrary potential models
Language: Fortran - Size: 250 KB - Last synced at: 5 months ago - Pushed at: over 4 years ago - Stars: 2 - Forks: 0
olibridge01/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 - Size: 4.99 MB - Last synced at: 4 months ago - Pushed at: 8 months ago - Stars: 1 - Forks: 0
HPQC-LABS/Modeling_Matters
GitHub repository for the Matter Modeling Stack Exchange
Language: Roff - Size: 98.3 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 1 - Forks: 13
MartinRJDagleish/SCF_MRJD_RS 📦
HF SCF programme written in Rust (for educational purpose)
Language: Jupyter Notebook - Size: 18.7 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 1 - Forks: 0
QuantumDynamicsLab/PES2MP_ipynb
PES2MP: Get radial coefficients from PES via multipole expansion
Language: Jupyter Notebook - Size: 4.04 MB - Last synced at: about 1 month ago - Pushed at: almost 2 years ago - Stars: 1 - Forks: 0
smutao/Three-Arm-Turnstile-Assistant
PyMOL plugin to modify molecular structure via turnstile rotation
Language: Python - Size: 18.6 KB - Last synced at: 7 days ago - Pushed at: over 3 years ago - Stars: 1 - Forks: 0
quantchemdev/quantchemdev.github.io Fork of old-jekyll-templates/Horizons-Jekyll-Theme
Quantum Chemistry Development Group
Language: TeX - Size: 89.4 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 0 - Forks: 0
schraderSimon/TDHF_Rothe
Solving the time-dependent Schrödinger equation for 1D systems using Rothe's method with thawed Gaussians.
Language: Python - Size: 929 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 0 - Forks: 0
arya-advaith/Stefano_Evangelisti_HW
Huckel Theory Implementation for Dr. Stefano Evangelisti Homework [ LTTC -2025 ]
Language: Python - Size: 17.3 MB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 0 - Forks: 0
fabianzott/get_cbs
Complete Basis Set (CBS) Extrapolation from CCSD(T)/cc-pVTZ and CCSD(T)/cc-pVQZ Single Point Energies
Language: Python - Size: 22.5 KB - Last synced at: almost 2 years ago - Pushed at: almost 2 years ago - Stars: 0 - Forks: 0
Matthwolf/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 - Size: 50.8 KB - Last synced at: 9 months ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 0
humberto-jr/humberto-jr.github.io Fork of daattali/beautiful-jekyll
Personal blog.
Language: HTML - Size: 4.56 MB - Last synced at: over 2 years ago - Pushed at: over 3 years ago - Stars: 0 - Forks: 0
