Supplementary Data and Code for 'Comprehensive Evaluation of MACE on Aluminium Alloys'

This contains a raw dump of the code and data used in the publication of Comprehensive Evaluation of MACE on Aluminium Alloys. As such it is not yet ready for production use. If you wish to reproduce the results it is highly recommended you contact the author who will be very happy to help get you set up. 

In the main code_data directory there are two subdirectories:

data/ 

Which contains the OQMD-dump data used to supply information on basic bulk structures. See the OQMD.LICENSE file for information on the OQMD 

evalpot/ 

Which contains a snapshot of an internal git repository used to produce the results. The installation is not yet ready for a general public and some work may be needed to get it work for your machine. See evalpot/requirements_snapshot.txt for the modules installed via pip at time of code use. (Not all will be needed). 

You may install the code by running; $pip install . 

The main results are run by two jupyter notebooks: 

compute_AllTests.ipynb which runs all the benchmarks

and 

 plot_AllTests.ipynb which plots all the results. 

You will need to adjust some of the file paths in the first few cells to adapt to your machine.