Scatterkit does SAXS and other scattering analysis of molecular dynamics simulations

Lightweight Fortran Monte Carlo code for adsorption, compatible with LAMMPS input files.

Efficient and easy to use fortran implementation of the Ewald summation method

FROm molecular dynamics to second harmonic Generation

A simple, curated web interface for browsing and viewing LAMMPS example files and potential files from the repo.

This repository contains the NMRDfromMD Python package.

Package to run atomic / molecular Monte Carlo simulations

🔺 Ternary plotting library for python with matplotlib

Auxiliary Code Repository for 'Fast and flexible range-separated models for atomistic machine learning'

LAMMPS input script to study bulk devitrification

Python codes for the Countoscope

Classical molecular simulation code

Sphinx documentation with git submodules for common content

GitHub Action to run arbitrary commands in a TeXLive environment

A great looking and easy-to-use photo-management-system you can run on your server, to manage and share photos.

Wolfram Language kernel for Jupyter notebooks

python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parallelism over Q-points.

python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using MPI parallelism over Q-points.

Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Code" button, …

A Grammar of Animated Graphics

Friends don't let friends make certain types of data visualization - What are they and why are they bad.

A simple Lennard-Jones molecular dynamics software

Config files for my GitHub profile.

Course on molecular dynamics, 1st yr Masters in Physical Sciences (Sciences de la Matière)

GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems

A Python package for estimating diffusion properties from molecular dynamics simulations.

Data, in citable form, produced by the Coudert research group

Calculates 3d structure factor and simulated x-ray diffraction pattern from molecular dynamics trajectories

Monte Carlo method to obtain diffusion constants

Tool to read a logfile produced by LAMMPS into a pandas dataframe with a get_log("log.lammps")-function providing the log data.