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

A curated list of Python packages related to chemistry

Notebook-integrated tools for molecular simulation and visualization

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

Quantum chemistry program executor and IO standardizer (QCSchema).

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

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

NWChem: Open Source High-Performance Computational Chemistry

Fermi quantum chemistry program

eXternal OPTimizer

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.

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

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

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

code for "A global pathway selection algorithm for the reduction of detailed chemical kinetic mechanisms" (Gao et al., CNF'16)

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

OpenFermion plugin to interface with the electronic structure package PySCF.

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

Therapeutics Data Commons: Machine Learning Datasets and Tasks for Therapeutics

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

reimplementation of the DFT-D3 program

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

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

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

MultiResolution Chemistry

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

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

OPEM (Open Source PEM Fuel Cell Simulation Tool)

Olympus: a benchmarking framework for noisy optimization and experiment planning

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

UCLCHEM - A gas-grain chemical code for Astrochemistry.

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

SchNetPack - Deep Neural Networks for Atomistic Systems

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

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

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

The Chemistry Development Kit

Atomic - Periodic Table

A library to interface molecules and machine learning.

The amazing Reaction Mechanism Simulator for simulating large chemical kinetic mechanisms

A C++ library for efficient tensor network calculations

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

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

Sparse Gaussian Process Potentials

Quantum circuits for simulations of quantum chemistry and materials.

Curated list of open-source quantum software projects.

🧪 A comprehensive chemistry library for Python.

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

Library for mass spectrometry projects

A distributed compute and database platform for quantum chemistry.

Quantum Refinement Module

Interface package for featurizing atomic structures

typeset chemical compounds and reactions

GraphNVP: An Invertible Flow Model for Generating Molecular Graphs

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

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

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

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.

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

Message Passing Neural Networks for Molecule Property Prediction

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