MALA (Materials Learning Algorithms) is a data-driven framework to generate surrogate models of density functional theory calculations based on machine learning. Its purpose is to enable multiscale modeling by bypassing computationally expensive steps in state-of-the-art density functional simulations.

MALA is designed as a modular and open-source python package. It enables users to perform the entire modeling toolchain using only a few lines of code. MALA is jointly developed by the Sandia National Laboratories (SNL) and the Center for Advanced Systems Understanding (CASUS). See Contributing for contributing code to the repository.

This repository is structured as follows:

├── examples : contains useful examples to get you started with the package
├── install : contains scripts for setting up this package on your machine
├── mala : the source code itself
├── test : test scripts used during development, will hold tests for CI in the future
└── docs : Sphinx documentation folder

Please refer to Installation of MALA.

You can familiarize yourself with the usage of this package by running the examples in the example/ folder.

• Sandia National Laboratories (SNL), USA.
• Center for Advanced Systems Understanding (CASUS), Germany.

• Oak Ridge National Laboratory (ORNL), USA

• Attila Cangi (CASUS)
• Siva Rajamanickam (SNL)

• Austin Ellis (ORNL)
• Lenz Fiedler (CASUS)
• Daniel Kotik (CASUS)
• Normand Modine (SNL)
• Vladyslav Oles (ORNL)
• Gabriel Popoola (SNL)
• Aidan Thompson (SNL)
• Steve Schmerler (HZDR)
• Adam Stephens (SNL)

• Sneha Verma (CASUS)
• Parvez Mohammed (CASUS)
• Nils Hoffmann (CASUS)
• Omar Faruk (CASUS)
• Somashekhar Kulkarni (CASUS)

If you publish work which uses or mentions MALA, please cite the following paper:

J. A. Ellis, L. Fiedler, G. A. Popoola, N. A. Modine, J. A. Stephens, A. P. Thompson, A. Cangi, S. Rajamanickam (2021). Accelerating Finite-temperature Kohn-Sham Density Functional Theory with Deep Neural Networks. Phys. Rev. B 104, 035120 (2021)

alongside this repository.