438 Open source projects that are alternatives of or similar to Psi4

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NWChem: Open Source High-Performance Computational Chemistry

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

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Notebook-integrated tools for molecular simulation and visualization

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

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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

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Sup bois, here's my work

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

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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.

Teaching Utility for Classical Atomistic Simulation.

OPEM (Open Source PEM Fuel Cell Simulation Tool)

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

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Bounce is a 3D physics engine for games.

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SchNetPack - Deep Neural Networks for Atomistic Systems

🎮 Open Source teleportation based first person puzzle-platformer

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

Open source robotics simulator.

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Therapeutics Data Commons: Machine Learning Datasets and Tasks for Therapeutics

Add built-in support for quaternions to numpy

💥 An open-source script to destroy objects realistically in Unity3D.

A maintained collection of useful & free unity scripts / library's / plugins and extensions

Source code for Game Physics Cookbook

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Award winning software library for nonlinear dynamics

The Chemistry Development Kit

Simple animation libraries for delightful user interfaces

A cross-platform, realtime physics engine for all .NET apps.

Particle-in-Cell Simulations for the Exascale Era ✨

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Generate physics based css-keyframe animations for the css-in-js solution of your choice or plain css.

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

A lightweight 3D game engine for the web.

Mesh optimization, mesh smoothing.

Quantum circuits for simulations of quantum chemistry and materials.

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A curated list of awesome links and software libraries that are useful for robots.

Scmutils in Clojure

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