614 Open source projects that are alternatives of or similar to Awesome Python Chemistry

Notebook-integrated tools for molecular simulation and visualization

Tensorflow + Molecules = TensorMol

NWChem: Open Source High-Performance Computational Chemistry

eXternal OPTimizer

Open source stochastic quantum chemistry

Quantum chemistry program executor and IO standardizer (QCSchema).

OpenMM is a toolkit for molecular simulation using high performance GPU code.

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

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

Molecular dynamics and Monte Carlo soft matter simulation on GPUs.

Fermi quantum chemistry program

Pytorch differentiable molecular dynamics

The chemistry library you were waiting for

Molecular dynamics simulation software

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

SchNetPack - Deep Neural Networks for Atomistic Systems

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

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

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.

Public development project of the LAMMPS MD software package

Collective variables module for molecular simulation and analysis programs

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

pyiron - an integrated development environment (IDE) for computational materials science.

Experiments with expanded ensembles to explore chemical space

Teaching Utility for Classical Atomistic Simulation.

OPEM (Open Source PEM Fuel Cell Simulation Tool)

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

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

Monte Carlo and Molecular Dynamics Simulation Package

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

ls1-MarDyn is a massively parallel Molecular Dynamics (MD) code for large systems. Its main target is the simulation of thermodynamics and nanofluidics. ls1-MarDyn is designed with a focus on performance and easy extensibility.

HOOMD-blue example scripts.

INET Framework for the OMNeT++ discrete event simulator

An open library for the analysis of molecular dynamics trajectories

gprMax is open source software that simulates electromagnetic wave propagation using the Finite-Difference Time-Domain (FDTD) method for numerical modelling of Ground Penetrating Radar (GPR)

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

A PBD fluid in unity running on the GPU

Multi-Agent Transport Simulation

An improved version of AndroidNativeEmu,Allow running android elf on PC

2D liquid simulation in WebGL

The main repository containing Stunt Rally sources and game data. A 3D racing game based on VDrift and OGRE with track editor.

An agent-based simulation of corona and other viruses in python

OMNeT++ Discrete Event Simulator

An interactive ecosystem and evolution simulator written in C and OpenGL, for GNU/Linux.

Qubole Sparklens tool for performance tuning Apache Spark

Cellular Automaton 2D Liquid Simulator for Unity

Quantum circuits for simulations of quantum chemistry and materials.

A Blender plugin for generative content creation and simulation of organic growth processes on polygonal surfaces.

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

🐳 Bring ROS to any Linux distributions.

Simple 3D interior simulator for RL & robotics research

Mathematical Finance Library: Algorithms and methodologies related to mathematical finance.

Quantum Refinement Module

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

Therapeutics Data Commons: Machine Learning Datasets and Tasks for Therapeutics

Orkid Media Engine (C++/Lua/Python3/Linux/MacOs/OpenVR/Qt5)

An agent-based computational economy with macroeconomic equilibria from microeconomic behaviors

A Compositional Numeric Library for C++

Blazing fast hexapod robot simulator for the web.

Gazebo/ROS packages for underwater robotics simulation