matscipy

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.

Table of Contents

• matscipy
• Application domains
  • Elastic Constants
  • Plasticity
  • Fracture Mechanics
  • Electrochemistry
  • Tribology
• Analysis tools
  • Neighbour list
  • Pair-distribution function
  • Angle-distribution function
  • Ring analysis
• Interatomic potentials
  • Many-body potentials
• Structure and topology generation
  • Setups for non-reactive simulations with LAMMPS
  • Topology building for LAMMPS non-reactive MD simulations of amorphous carbon
• Command line interface
  • Diffusion
  • Electrochemistry
  • Fracture mechanics
  • Interatomic potentials
  • Structure generation
• API Reference
  • Application domains
  • Structure and topology generation
  • Analysis tools
  • Interatomic potentials
  • Utility functions

Indices and tables

• Index

• Module Index

• Search Page