Materials Simulation Group at Brigham Young University

Materials Simulation Group at Brigham Young University's repositories

Derivative structure enumeration library

Language:RoffMIT58 10 71

Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density

Language:MathematicaMIT36 10 16

Spacegroup finder. Includes symmetry-related routines for cluster expansion and other codes that rely on symmetries of lattices and crystals.

Language:RoffMIT12 8 12

SOAP and MTP as Machine-learned Alloy Models Paper

Language:ShellMIT600

Guide to getting started in MSG with python, travis, sphinx, github and general scientific computing.

Language:Python6 4 7

Generator for Generalized Regular k-point grids

Language:Roff6 6 16

Enumerate clusters for alloy CE models and build correlation matrices for fitting tests

Language:Jupyter NotebookMIT300

Using qhull.org code to plot ternary convex hulls.

Language:C++100

Code for reproducing all the results in [give ref here]

Language:PythonMIT1 10

PYthon REpresentation and Learning of ATomic Environments

Language:PythonMIT100

Generate clusters for UNCLE directly from the input structures that give a full-rank correlation matrix

Language:Julia020

K-point generation and symmetry folding

MIT000

Master bibliography for the Materials Simulation Group at BYU.

Language:TeX000

A genetic algorithm to find the stable configuration of HfNiTi

Language:Jupyter Notebook000