527 Open source projects that are alternatives of or similar to pylj

Monte Carlo and Molecular Dynamics Simulation Package

The chemistry library you were waiting for

Quantum mechanic mass spectrometry calculation program

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

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

A curated list of Python packages related to chemistry

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

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

Quantum Package : a programming environment for wave function methods

2D Fourier Transform of Nuclear Magnetic Resonance Imaging raw data

Molecular dynamics simulation software

NequIP is a code for building E(3)-equivariant interatomic potentials

Quickly generate, start and analyze benchmarks for molecular dynamics simulations.

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

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

Tensorflow + Molecules = TensorMol

A program implementing Metropolis Monte Carlo for the 2D square-lattice Ising model and the spin block renormalization

Classical and quantum Monte Carlo simulations in Julia

Atomic - Periodic Table

OPEM (Open Source PEM Fuel Cell Simulation Tool)

MultiResolution Chemistry

Orthogonal polynomials in all shapes and sizes.

A Python 3 package to efficiently compute non-Markovian open quantum systems.

Notebook-integrated tools for molecular simulation and visualization

extract and tweak data from electrochemical tests of cells

A PyMOL plugin for visualizing vibrations in molecules and solids

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

eXternal OPTimizer

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

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

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

Markov chain Monte Carlo solver for lattice spin systems implemented by Julialang

A python package for Abel and inverse Abel transforms

Sparse Gaussian Process Potentials

A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.

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

The ESPResSo package

Fermi quantum chemistry program

A C++ library for efficient tensor network calculations

GUI for OPEM library

Pytorch differentiable molecular dynamics

Proton Exchange Membrane (PEM) Fuel Cell Dataset

The code for my Game Physics course: https://www.udemy.com/gamephysics

Rythe is a data-oriented C++17 game engine built to make optimal use of modern hardware.

A simple custom raycast vehicle implementation

A Python implementation of the rough Bergomi model.

Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.

Cellular Automata Simulator

A flexible plotting and data analysis tool.

Random collection of standalone TikZ images

Generate passwords and analyze their strength given physical limits to computation

2d 纯计算高性能刚体物理引擎

A Python wrapper for the Chemistry Development Kit (CDK)

Build Petri net models compositionally

🎨 An authorial collection of fundamental recipes on Creative Coding and Recreational Programming.

A hierarchical, component based molecule builder

A public repo for hacky diep stuff - networking protocol, WebAssembly, memory editing, & physics

Animation engine for explanatory chemistry videos

Exercises and notes for N.G. Van Kampen's Stochastic Processes in Physics and Chemistry

Computational Methods for Numerical Analysis