pylj: python library for atomistic simulations
From the website:
pylj is an open-source Python library to facilitate student interaction with classical atomistic simulation. It is designed to operate within the Jupyter notebook framework, making it easy to implement in the classroom, or computer lab. pylj has been published in the Journal of Open-Source Education, this paper is a great place to find out more.
What does pylj offer? Currently pylj can perform the simulation of a 2D argon system by molecular dynamics, with both NVE and NVT ensembles available and making use of a Velocity-Verlet integrator, as well as Metropolis Monte-Carlo simulations. A series of sampling classes exist (found in the sample module), such as the Interactions (MD), Scattering (MD), and Energy classes. However, it is straightforward to build a custom sampling class either from scratch or using the sampling class building tools. examples
Journal of Open Source Education paper: pylj: A teaching tool for classical atomistic simulation
Location
License
MIT