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

Python API for the extended tight binding program package

Therapeutics Data Commons: Machine Learning Datasets and Tasks for Therapeutics

periodic-table.io

OpenFermion plugin to interface with the electronic structure package PySCF.

Teaching Utility for Classical Atomistic Simulation.

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

A Python wrapper for the Chemistry Development Kit (CDK)

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

Chemistry, Gamified

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

reimplementation of the DFT-D3 program

A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.

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

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

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

C++ based DFT program for educational purposes

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

Python for chemoinformatics

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

A box-model that automatically creates and solves equations used to describe the evolution in atmospheric composition using Python with Numba and, optionally, Fortran.

Deep learning for molecules and materials book

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

OPEM (Open Source PEM Fuel Cell Simulation Tool)

Pytorch differentiable molecular dynamics

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

A library to interface molecules and machine learning.

Mirror of Apache Chemistry OpenCMIS

A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".

A PyMOL plugin for visualizing vibrations in molecules and solids

MultiResolution Chemistry

A python package for Abel and inverse Abel transforms

Library for mass spectrometry projects

Benchmark Suite for Machine Learning Interatomic Potentials for Materials

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

Interface package for featurizing atomic structures

XDrawChem is a two-dimensional molecule drawing program.

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

Variational Quantum Eigensolver with Fewer Qubits

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

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

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

Deep Tensor Neural Network

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.

Olympus: a benchmarking framework for noisy optimization and experiment planning

adcc: Seamlessly connect your program to ADC

Chemical Structure Builder with Swift & iOS ⚛️🧪

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

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

Chemoinformatics toolkit with support for inorganic molecules

A library for using chemistry in your applications

chemical graph theory library for JavaScript

Sup bois, here's my work

Quantum Package : a programming environment for wave function methods

Learn the basics of chemistry doing the tests and using the periodic table

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

A PyTorch and TorchDrug based deep learning library for drug pair scoring.

Haskell library containing isotopic masses and relative abundances for elements from Hydrogen to Bismuth and Thorium and Uranium (excluding Technetium and promethium), i.e., all elements with naturally-occurring isotopes.

DLBFoam: An open-source dynamic load balancing model for fast reacting flow simulations in OpenFOAM. https://doi.org/10.1016/j.cpc.2021.108073

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

typeset chemical compounds and reactions