68 Open source projects that are alternatives of or similar to stda

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

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

A PyMOL plugin for visualizing vibrations in molecules and solids

Quantum Mechanical Bespoke Force Field Derivation Toolkit

Python API for the extended tight binding program package

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

A distributed compute and database platform for quantum chemistry.

adcc: Seamlessly connect your program to ADC

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

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

Repo of resources to help learn about quantum computing.

Deep learning quantum Monte Carlo for electrons in real space

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

fast functionalisation of molecules

Quantum chemistry program executor and IO standardizer (QCSchema).

OpenFermion plugin to interface with the electronic structure package Psi4.

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.

eXternal OPTimizer

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

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

Quantum mechanic mass spectrometry calculation program

Curated list of open-source quantum software projects.

A curated list of Python packages related to chemistry

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

SchNetPack - Deep Neural Networks for Atomistic Systems

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

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.

Quantum Package : a programming environment for wave function methods

Notebook-integrated tools for molecular simulation and visualization

Quantum Refinement Module

screenlamp is a Python toolkit for hypothesis-driven virtual screening

A Software to interactively edit data in a graphical manner

OpenFermion plugin to interface with the electronic structure package PySCF.

The electronic structure package for quantum computers.

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

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

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

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

🧬 An R package for visualizing molecular data in 3D

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

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

An 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.

Semiempirical Extended Tight-Binding Program Package

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

Quantum circuits for simulations of quantum chemistry and materials.

A Python wrapper for PaDEL-Descriptor software

contains a package in Haskell to calculate the electronic structure properties of molecules using the Hartree-Fock method

reimplementation of the DFT-D3 program

NWChem: Open Source High-Performance Computational Chemistry

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

Teaching Utility for Classical Atomistic Simulation.

🎉 Simple restricted Hartree-Fock code in Python

Accurate Neural Network Potential on PyTorch

C++ based DFT program for educational purposes

General purpose tools for high-throughput catalysis

Graph-based machine learning for chemical property prediction

Parsers and algorithms for computational chemistry logfiles