69 Open source projects that are alternatives of or similar to xtb-python

A PyMOL plugin for visualizing vibrations in molecules and solids

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

Quantum Mechanical Bespoke Force Field Derivation Toolkit

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

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

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

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

adcc: Seamlessly connect your program to ADC

A distributed compute and database platform for quantum chemistry.

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

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

Variational Quantum Eigensolver with Fewer Qubits

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

General purpose tools for high-throughput catalysis

Quantum Package : a programming environment for wave function methods

C++ based DFT program for educational purposes

Deep Tensor Neural Network

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

Semiempirical Extended Tight-Binding Program Package

Accurate Neural Network Potential on PyTorch

Parsers and algorithms for computational chemistry logfiles

Deep learning quantum Monte Carlo for electrons in real space

quantum-dynamics-hub.github.io/libra/index.html

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.

Sup bois, here's my work

Repo of resources to help learn about quantum computing.

fast functionalisation of molecules

Fermi quantum chemistry program

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

Gauge-including magnetically induced currents.

A Python wrapper for PaDEL-Descriptor software

OpenFermion plugin to interface with the electronic structure package Psi4.

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

Graph-based machine learning for chemical property prediction

NWChem: Open Source High-Performance Computational Chemistry

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

Open source stochastic quantum chemistry

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

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

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

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

screenlamp is a Python toolkit for hypothesis-driven virtual screening

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.

The electronic structure package for quantum computers.

A Software to interactively edit data in a graphical manner

eXternal OPTimizer

a python package for computing magnetic interaction parameters

Curated list of open-source quantum software projects.

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

🎉 Simple restricted Hartree-Fock code in Python

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

Simulation of quantum systems on a lattice

Teaching Utility for Classical Atomistic Simulation.

sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model

Quantum mechanic mass spectrometry calculation program

🧬 An R package for visualizing molecular data in 3D

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