67 Open source projects that are alternatives of or similar to QUBEKit

A distributed compute and database platform for quantum chemistry.

stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)

GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in complex molecular systems

adcc: Seamlessly connect your program to ADC

A PyMOL plugin for visualizing vibrations in molecules and solids

Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.

QUICK: A GPU-enabled ab intio quantum chemistry software package

In silico chemical library engine for high-accuracy chemical property prediction

Python API for the extended tight binding program package

Periodic table, physical constants, and molecule parsing for quantum chemistry.

NWChem: Open Source High-Performance Computational Chemistry

Graph-based machine learning for chemical property prediction

Quickly generate, start and analyze benchmarks for molecular dynamics simulations.

Deep Tensor Neural Network

Accurate Neural Network Potential on PyTorch

🧬 An R package for visualizing molecular data in 3D

Introductions to key concepts in quantum machine learning, as well as tutorials and implementations from cutting-edge QML research.

Main 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.

fast functionalisation of molecules

Notebook-integrated tools for molecular simulation and visualization

Quantum chemistry program executor and IO standardizer (QCSchema).

DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.

Quantum mechanic mass spectrometry calculation program

OpenFermion plugin to interface with the electronic structure package Psi4.

The electronic structure package for quantum computers.

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

A Software to interactively edit data in a graphical manner

Quantum Package : a programming environment for wave function methods

A client interface to the QCArchive Project (read-only image of QCFractal)

Gauge-including magnetically induced currents.

Semiempirical Extended Tight-Binding Program Package

🎉 Simple restricted Hartree-Fock code in Python

Parsers and algorithms for computational chemistry logfiles

PennyLane is a cross-platform Python library for differentiable programming of quantum computers. Train a quantum computer the same way as a neural network.

Deep learning quantum Monte Carlo for electrons in real space

Sup bois, here's my work

DeepChem 2017: Deep Learning & NLP for Computational Chemistry, Biology & Nano-materials

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

Repo of resources to help learn about quantum computing.

NequIP is a code for building E(3)-equivariant interatomic potentials

⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode materials.

Open source stochastic quantum chemistry

General purpose tools for high-throughput catalysis

A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.

Repository of code notebooks for tutorials at IEEE Quantum Week (QCE20) https://qce.quantum.ieee.org/tutorials/

eXternal OPTimizer

SchNetPack - Deep Neural Networks for Atomistic Systems

Curated list of open-source quantum software projects.

Fermi quantum chemistry program

A curated list of Python packages related to chemistry

⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages

Tight-binding parameter fitting package (TBFIT) for Slater-Koster method

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

Quantum circuits for simulations of quantum chemistry and materials.

screenlamp is a Python toolkit for hypothesis-driven virtual screening

Quantum Refinement Module

Variational Quantum Eigensolver with Fewer Qubits

A Python wrapper for PaDEL-Descriptor software

Teaching Utility for Classical Atomistic Simulation.