Matscipy is a generic materials science toolbox built around the Atomic Simulation Environment (ASE). It provides useful routines for electrochemistry, dislocations, fracture mechanics, tribology and others.

Getting started

matscipy can used in two different modes: As a library in your own Python code or using the command-line interface. The command-line interface implements specific workflows on top of the library.

Using the library

As an example of how to use the programmatic interface, explore the computation of elastic constants or how to build systems with cracks.

Via the command-line interface

The command line interface packages workflows. Common workflows include the computation of root-mean-square displacements for diffusion problems or the quenching of amorphous structures.

Indices and tables