ExplorerPy

Mapping Energy Landscapes of Complex Materials

ExplorerPy uses three techniques to explore energy landscapes in parallel, including a novel algorithm. The software is based on the LAMMPS framework and allows for large structural changes on a reasonable time scale.

Download ExplorerPy from GitHub

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GlassPy

Python Module for Scientists Working with Glass Materials

The aim is to provide classes and functions written in Python for materials scientists working with glass and non-crystalline materials. The hope is that with an open and collaborative project, we can build a reliable toolset to support faster and reproducible research on this topic.

-Daniel Cassar, author of GlassPy

KineticPy

Calculating Energy Landscape Kinetics on Arbitrary Time Scales

KineticPy is a Python-based program designed to calculate the evolution of occupational probabilities of every basin in an energy landscape. It offers a unified platform for exploring energy landscapes and calculating the evolution of property values for any system of interest.

RelaxPy

A Python Code for Modeling Glass Relaxation

Read the full paper here.

The RelaxPy package consists of an algorithm that iterates over time in order to determine the values of viscosity, relaxation time, and the current fictive temperature given the user-supplied thermal history and material property values. The purpose of this code is to enable calculation of the relaxation behavior’s change over time.

RelaxPy is free to download and is available through our GitHub page.

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StatMechGlass

Statistical Mechanics for Glasses

SurfMat

Topological Constraint Calculations

This python package uses statistical mechanics-based modeling to accurately predict the short-range order structural distribution in oxide glasses. To make the predictions, the model requires interaction enthalpies obtained by fitting to experimental data (typically obtained with NMR spectroscopy techniques).

SurfMat is MATLAB class used for analysis and visualization of topological constraints on the surface of a glassy material. Position and time-stamp data for each atom in the system obtained from Molecular Dynamics simulations is used to calculate and visualize constraint density maps.