QCElementalPeriodic table, physical constants, and molecule parsing for quantum chemistry.
Stars: ✭ 116 (+39.76%)
Fermi.jlFermi quantum chemistry program
Stars: ✭ 107 (+28.92%)
QUICKQUICK: A GPU-enabled ab intio quantum chemistry software package
Stars: ✭ 79 (-4.82%)
NwchemNWChem: Open Source High-Performance Computational Chemistry
Stars: ✭ 227 (+173.49%)
GaussiumA Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.
Stars: ✭ 36 (-56.63%)
Psi4Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Stars: ✭ 521 (+527.71%)
HandeOpen source stochastic quantum chemistry
Stars: ✭ 50 (-39.76%)
XopteXternal OPTimizer
Stars: ✭ 5 (-93.98%)
qcmaquisRelease-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.
Stars: ✭ 18 (-78.31%)
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 (-83.13%)
Chainer ChemistryChainer Chemistry: A Library for Deep Learning in Biology and Chemistry
Stars: ✭ 462 (+456.63%)
MrchemMultiResolution Chemistry
Stars: ✭ 13 (-84.34%)
To Title CaseA JavaScript method for intelligently converting strings to title case.
Stars: ✭ 306 (+268.67%)
TdcTherapeutics Data Commons: Machine Learning Datasets and Tasks for Therapeutics
Stars: ✭ 291 (+250.6%)
McmdMonte Carlo and Molecular Dynamics Simulation Package
Stars: ✭ 52 (-37.35%)
GitscienceA curated list of science- and engineering related repositories on GitHub and in neighboring counties
Stars: ✭ 8 (-90.36%)
ThermoThermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
Stars: ✭ 279 (+236.14%)
ItensorA C++ library for efficient tensor network calculations
Stars: ✭ 269 (+224.1%)
Html Map ElementProposed spec for dynamic slippy maps in HTML: https://maps4html.github.io/HTML-Map-Element/spec/
Stars: ✭ 8 (-90.36%)
fundamentalSoftware to look for interrelationships between constants and find formulas for number sequences
Stars: ✭ 14 (-83.13%)
MolvsMolecule Validation and Standardization
Stars: ✭ 76 (-8.43%)
OpenfermionThe electronic structure package for quantum computers.
Stars: ✭ 1,099 (+1224.1%)
qrefineQuantum Refinement Module
Stars: ✭ 13 (-84.34%)
Haskell-abinitiocontains a package in Haskell to calculate the electronic structure properties of molecules using the Hartree-Fock method
Stars: ✭ 14 (-83.13%)
HttpoliceValidator for HTTP
Stars: ✭ 948 (+1042.17%)
Front End Doc前端文档汇总(觉得对您有用的话,别忘了star收藏哦^_^ !)
Stars: ✭ 372 (+348.19%)
Open UiMaintain an open standard for UI and promote its adherence and adoption.
Stars: ✭ 1,076 (+1196.39%)
SchnetpackSchNetPack - Deep Neural Networks for Atomistic Systems
Stars: ✭ 296 (+256.63%)
Chemformulatypeset chemical compounds and reactions
Stars: ✭ 9 (-89.16%)
CdkThe Chemistry Development Kit
Stars: ✭ 283 (+240.96%)
Openfermion Psi4OpenFermion plugin to interface with the electronic structure package Psi4.
Stars: ✭ 63 (-24.1%)
Calver📅 The web's go-to resource for Calendar Versioning info.
Stars: ✭ 271 (+226.51%)
UclchemUCLCHEM - A gas-grain chemical code for Astrochemistry.
Stars: ✭ 8 (-90.36%)
DeepchemDemocratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Stars: ✭ 3,324 (+3904.82%)
Yesterday I LearnedBrainfarts are caused by the rupturing of the cerebral sphincter.
Stars: ✭ 50 (-39.76%)
Openfermion CirqQuantum circuits for simulations of quantum chemistry and materials.
Stars: ✭ 258 (+210.84%)
Chemtrisan interactive 3D game that teaches Chemistry in a fun way
Stars: ✭ 19 (-77.11%)
qmflowsThis library tackles the construction and efficient execution of computational chemistry workflows
Stars: ✭ 35 (-57.83%)
MsedgeexplainersHome for explainer documents originated by the Microsoft Edge team
Stars: ✭ 801 (+865.06%)
lean-bemA leaner, cleaner & prettier adaptation of BEM
Stars: ✭ 12 (-85.54%)
pbcpyPython package providing some useful tools when dealing with molecules and materials under periodic boundary conditions and uniform grids. This is a mirror of https://gitlab.com/ales.genova/pbcpy
Stars: ✭ 18 (-78.31%)
PennylanePennyLane is a cross-platform Python library for differentiable programming of quantum computers. Train a quantum computer the same way as a neural network.
Stars: ✭ 800 (+863.86%)
CaBr2This is just a push mirror of https://codeberg.org/Calciumdibromid/CaBr2
Stars: ✭ 17 (-79.52%)
ElemnetDeep Learning the Chemistry of Materials From Only Elemental Composition for Enhancing Materials Property Prediction
Stars: ✭ 44 (-46.99%)
moleculeschemical graph theory library for JavaScript
Stars: ✭ 83 (+0%)
PlaybookAvitoTech team playbook
Stars: ✭ 755 (+809.64%)
olympusOlympus: a benchmarking framework for noisy optimization and experiment planning
Stars: ✭ 38 (-54.22%)
chemicalxA PyTorch and TorchDrug based deep learning library for drug pair scoring.
Stars: ✭ 176 (+112.05%)
Standards.restA collection of standards, specifications, etc. for HTTP API development.
Stars: ✭ 58 (-30.12%)
Dftd4Generally Applicable Atomic-Charge Dependent London Dispersion Correction
Stars: ✭ 44 (-46.99%)
GPScode for "A global pathway selection algorithm for the reduction of detailed chemical kinetic mechanisms" (Gao et al., CNF'16)
Stars: ✭ 18 (-78.31%)
Version3-1Version 2020 (3.1) of Chem4Word - A Chemistry Add-In for Microsoft Word
Stars: ✭ 14 (-83.13%)
FrogCraft-RebirthA standalone rewrite of FrogCraft, an IC2 Addon with theme of chemical industry, starting from scratch.
Stars: ✭ 27 (-67.47%)
project-templateSample Go Project Template (based on the layout from the Standard Project Layout repo)
Stars: ✭ 81 (-2.41%)
OpenFermion-PySCFOpenFermion plugin to interface with the electronic structure package PySCF.
Stars: ✭ 76 (-8.43%)