166 Open source projects that are alternatives of or similar to Gaussium

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

NWChem: Open Source High-Performance Computational Chemistry

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

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.

Fermi quantum chemistry program

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

Open source stochastic quantum chemistry

A curated list of Python packages related to chemistry

Notebook-integrated tools for molecular simulation and visualization

Quantum chemistry program executor and IO standardizer (QCSchema).

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

eXternal OPTimizer

A standalone rewrite of FrogCraft, an IC2 Addon with theme of chemical industry, starting from scratch.

The Chemistry Development Kit

Python script to plot periodic trends as a heat map over the periodic table of elements

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

Curated list of open-source quantum software projects.

A C++ library for efficient tensor network calculations

Atomic - Periodic Table

The amazing Reaction Mechanism Simulator for simulating large chemical kinetic mechanisms

Quantum circuits for simulations of quantum chemistry and materials.

The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.

Sparse Gaussian Process Potentials

UCLCHEM - A gas-grain chemical code for Astrochemistry.

Message Passing Neural Networks for Molecule Property Prediction

Quantum Refinement Module

🧪 A comprehensive chemistry library for Python.

Version 2020 (3.1) of Chem4Word - A Chemistry Add-In for Microsoft Word

Therapeutics Data Commons: Machine Learning Datasets and Tasks for Therapeutics

OpenFermion plugin to interface with the electronic structure package PySCF.

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

Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.

Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)

reimplementation of the DFT-D3 program

A curated list of science- and engineering related repositories on GitHub and in neighboring counties

Chemical 2D structure editor application/applet based on the Chemistry Development Kit

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

Interactive Periodic Table which I made with React.js and CSS Grid. I was trying to memorize all the elements and thought, hey can I make this peculiar layout with my current CSS skills? I finally did

OPEM (Open Source PEM Fuel Cell Simulation Tool)

Software to look for interrelationships between constants and find formulas for number sequences

A library to interface molecules and machine learning.

MultiResolution Chemistry

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

Library for mass spectrometry projects

A distributed compute and database platform for quantum chemistry.

Interface package for featurizing atomic structures

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

Python 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

GraphNVP: An Invertible Flow Model for Generating Molecular Graphs

This library tackles the construction and efficient execution of computational chemistry workflows

A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.

Scientific Computing for Chemists text for teaching basic computing skills to chemistry students using Python, Jupyter notebooks, and the SciPy stack. This text makes use of a variety of packages including NumPy, SciPy, matplotlib, pandas, seaborn, NMRglue, SymPy, scikit-image, and scikit-learn.

an interactive 3D game that teaches Chemistry in a fun way

Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry

This is just a push mirror of https://codeberg.org/Calciumdibromid/CaBr2

A library of free open source icons for science illustrations in biology and chemistry

Chemoinformatics toolkit with support for inorganic molecules

chemical graph theory library for JavaScript

Mirror of Apache Chemistry OpenCMIS

Quantum Package : a programming environment for wave function methods