Imeall Package

The Imeall computational package has been developed for the calculation and indexing of atomistic properties of grain boundaries in materials. The package provides a structured database for the storage of atomistic structures and their associated properties, equipped with an interface to interatomic potential calculators.

The database adopts a general indexing system that allows for the storage of arbitrary grain boundary structures for any crystalline material.

The package functions on a number of levels depending on the user’s requirements. The data in the Imeall database can be accessed and inspected purely via the Imeall webframework. Alternatively the Imeall package can be installed locally and the tools for searching, analysing, and extending the structures in the database can be used by independent workers.

The database is intended to provide a unifying computational framework for the study of the chemical and mechanical properties of interface structures in materials. Allowing for the study of interfacial energetics, strain fields, and interactions with defects and interstitials.

Follow the instructions for Installation.

A number of Examples are available in the package repository to demonstrate the various capabilities of the package and some applications.