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adccadcc: Seamlessly connect your program to ADC
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qcmaquisRelease-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.
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sGDMLsGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model
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dftcxxC++ based DFT program for educational purposes
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QUBEKitQuantum Mechanical Bespoke Force Field Derivation Toolkit
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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
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QCElementalPeriodic table, physical constants, and molecule parsing for quantum chemistry.
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PyVibMSA PyMOL plugin for visualizing vibrations in molecules and solids
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Fermi.jlFermi quantum chemistry program
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QuantumMPSVariational Quantum Eigensolver with Fewer Qubits
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gimicGauge-including magnetically induced currents.
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dtnnDeep Tensor Neural Network
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QUICKQUICK: A GPU-enabled ab intio quantum chemistry software package
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TBFITTight-binding parameter fitting package (TBFIT) for Slater-Koster method
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stdastda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)
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NwchemNWChem: Open Source High-Performance Computational Chemistry
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XtbSemiempirical Extended Tight-Binding Program Package
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TorchaniAccurate Neural Network Potential on PyTorch
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CclibParsers and algorithms for computational chemistry logfiles
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QmlIntroductions to key concepts in quantum machine learning, as well as tutorials and implementations from cutting-edge QML research.
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DeepqmcDeep learning quantum Monte Carlo for electrons in real space
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QmcpackMain repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids.
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LearnquantumRepo of resources to help learn about quantum computing.
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QcengineQuantum chemistry program executor and IO standardizer (QCSchema).
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Openfermion Psi4OpenFermion plugin to interface with the electronic structure package Psi4.
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OpenfermionThe electronic structure package for quantum computers.
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HandeOpen source stochastic quantum chemistry
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Dftd4Generally Applicable Atomic-Charge Dependent London Dispersion Correction
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GaussiumA Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.
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QcportalA client interface to the QCArchive Project (read-only image of QCFractal)
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XopteXternal OPTimizer
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PennylanePennyLane is a cross-platform Python library for differentiable programming of quantum computers. Train a quantum computer the same way as a neural network.
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Psi4Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
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SchnetpackSchNetPack - Deep Neural Networks for Atomistic Systems
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DeepchemDemocratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
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Openfermion CirqQuantum circuits for simulations of quantum chemistry and materials.
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qrefineQuantum Refinement Module
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Haskell-abinitiocontains a package in Haskell to calculate the electronic structure properties of molecules using the Hartree-Fock method
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OpenFermion-PySCFOpenFermion plugin to interface with the electronic structure package PySCF.
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isicleIn silico chemical library engine for high-accuracy chemical property prediction
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