QUICKQUICK: A GPU-enabled ab intio quantum chemistry software package
Stars: ✭ 79 (+338.89%)
QCElementalPeriodic table, physical constants, and molecule parsing for quantum chemistry.
Stars: ✭ 116 (+544.44%)
xtb-pythonPython API for the extended tight binding program package
Stars: ✭ 61 (+238.89%)
pyljTeaching Utility for Classical Atomistic Simulation.
Stars: ✭ 23 (+27.78%)
stdastda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)
Stars: ✭ 23 (+27.78%)
Psi4Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Stars: ✭ 521 (+2794.44%)
QUBEKitQuantum Mechanical Bespoke Force Field Derivation Toolkit
Stars: ✭ 64 (+255.56%)
NwchemNWChem: Open Source High-Performance Computational Chemistry
Stars: ✭ 227 (+1161.11%)
XopteXternal OPTimizer
Stars: ✭ 5 (-72.22%)
xtpGW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in complex molecular systems
Stars: ✭ 26 (+44.44%)
Fermi.jlFermi quantum chemistry program
Stars: ✭ 107 (+494.44%)
adccadcc: Seamlessly connect your program to ADC
Stars: ✭ 26 (+44.44%)
QCFractalA distributed compute and database platform for quantum chemistry.
Stars: ✭ 107 (+494.44%)
QcengineQuantum chemistry program executor and IO standardizer (QCSchema).
Stars: ✭ 83 (+361.11%)
qp2Quantum Package : a programming environment for wave function methods
Stars: ✭ 37 (+105.56%)
PyVibMSA PyMOL plugin for visualizing vibrations in molecules and solids
Stars: ✭ 23 (+27.78%)
EzResonAn efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.
Stars: ✭ 14 (-22.22%)
GaussiumA Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.
Stars: ✭ 36 (+100%)
isicleIn silico chemical library engine for high-accuracy chemical property prediction
Stars: ✭ 31 (+72.22%)
HandeOpen source stochastic quantum chemistry
Stars: ✭ 50 (+177.78%)
gimicGauge-including magnetically induced currents.
Stars: ✭ 19 (+5.56%)
DENOPTIMDENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
Stars: ✭ 23 (+27.78%)
dtnnDeep Tensor Neural Network
Stars: ✭ 75 (+316.67%)
chembienceA Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.
Stars: ✭ 41 (+127.78%)
unhexenniumA mobile chemistry calculator with Flutter.
Stars: ✭ 20 (+11.11%)
gopemGUI for OPEM library
Stars: ✭ 20 (+11.11%)
chanimAnimation engine for explanatory chemistry videos
Stars: ✭ 89 (+394.44%)
nequipNequIP is a code for building E(3)-equivariant interatomic potentials
Stars: ✭ 312 (+1633.33%)
sGDMLsGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model
Stars: ✭ 86 (+377.78%)
senpaiMolecular dynamics simulation software
Stars: ✭ 124 (+588.89%)
IBM-Quantum-QCE20-TutorialsRepository of code notebooks for tutorials at IEEE Quantum Week (QCE20) https://qce.quantum.ieee.org/tutorials/
Stars: ✭ 38 (+111.11%)
dmol-bookDeep learning for molecules and materials book
Stars: ✭ 458 (+2444.44%)
chemispyA library for using chemistry in your applications
Stars: ✭ 28 (+55.56%)
Version3Version 3 of Chem4Word - A Chemistry Add-In for Microsoft Word
Stars: ✭ 53 (+194.44%)
MolDQN-pytorchA PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
Stars: ✭ 58 (+222.22%)
PyAbelA python package for Abel and inverse Abel transforms
Stars: ✭ 74 (+311.11%)
TBFITTight-binding parameter fitting package (TBFIT) for Slater-Koster method
Stars: ✭ 18 (+0%)
atom-pwaLearn the basics of chemistry doing the tests and using the periodic table
Stars: ✭ 41 (+127.78%)
mddatasetbuilderA script to build reference datasets for training neural network potentials from given LAMMPS trajectories.
Stars: ✭ 23 (+27.78%)
mongodb-chemistryIdeas for chemical similarity searches in MongoDB.
Stars: ✭ 23 (+27.78%)
PyBoxA box-model that automatically creates and solves equations used to describe the evolution in atmospheric composition using Python with Numba and, optionally, Fortran.
Stars: ✭ 30 (+66.67%)
panel-chemistry🧪📈 🐍. The purpose of the panel-chemistry project is to make it really easy for you to do DATA ANALYSIS and build powerful DATA AND VIZ APPLICATIONS within the domain of Chemistry using using Python and HoloViz Panel.
Stars: ✭ 94 (+422.22%)
padelpyA Python wrapper for PaDEL-Descriptor software
Stars: ✭ 121 (+572.22%)
QCxMSQuantum mechanic mass spectrometry calculation program
Stars: ✭ 25 (+38.89%)
HeisenbergChemical Structure Builder with Swift & iOS ⚛️🧪
Stars: ✭ 51 (+183.33%)
cellpyextract and tweak data from electrochemical tests of cells
Stars: ✭ 46 (+155.56%)
mlearnBenchmark Suite for Machine Learning Interatomic Potentials for Materials
Stars: ✭ 89 (+394.44%)
SCFpy🎉 Simple restricted Hartree-Fock code in Python
Stars: ✭ 30 (+66.67%)
MDBenchmarkQuickly generate, start and analyze benchmarks for molecular dynamics simulations.
Stars: ✭ 64 (+255.56%)
periodumPeriodum: An Interactive, Open-Source Periodic Table!
Stars: ✭ 346 (+1822.22%)
Chempy⚗ A package useful for chemistry written in Python
Stars: ✭ 245 (+1261.11%)
TensormolTensorflow + Molecules = TensorMol
Stars: ✭ 226 (+1155.56%)