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mala

Mirror of the mala repository. Please do not post issues or pull requests here. Use https://github.com/mala-project/mala instead.

https://github.com/casus/mala

Science Score: 67.0%

This score indicates how likely this project is to be science-related based on various indicators:

  • ✓
    CITATION.cff file
    Found CITATION.cff file
  • ✓
    codemeta.json file
    Found codemeta.json file
  • ✓
    .zenodo.json file
    Found .zenodo.json file
  • ✓
    DOI references
    Found 7 DOI reference(s) in README
  • ✓
    Academic publication links
    Links to: zenodo.org
  • ○
    Academic email domains
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (18.5%) to scientific vocabulary

Keywords

dft machine-learning
Last synced: 6 months ago · JSON representation ·

Repository

Mirror of the mala repository. Please do not post issues or pull requests here. Use https://github.com/mala-project/mala instead.

Basic Info
Statistics
  • Stars: 0
  • Watchers: 1
  • Forks: 3
  • Open Issues: 1
  • Releases: 0
Topics
dft machine-learning
Created over 4 years ago · Last pushed 9 months ago
Metadata Files
Readme License Citation

README.md

image

MALA

CPU image image DOI

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

Installation

WARNING: Even if you install MALA via PyPI, please consult the full installation instructions afterwards. External modules (like the QuantumESPRESSO bindings) are not distributed via PyPI!

Please refer to Installation of MALA.

Running

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

Contributors

MALA is jointly maintained by

A full list of contributors can be found here.

Citing MALA

If you publish work which uses or mentions MALA, please cite this repository and the following papers:

  • A. Cangi, L. Fiedler, B. Brzoza, K. Shah, T. J. Callow, D. Kotik, S. Schmerler, M. C. Barry, J. M. Goff, A. Rohskopf, D. J. Vogel, N. Modine, A. P. Thompson, S. Rajamanickam, Materials Learning Algorithms (MALA): Scalable Machine Learning for Electronic Structure Calculations in Large-Scale Atomistic Simulations, Comp. Phys. Commun. 314, 109654 (2025).

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

Owner

  • Name: Center for Advanced Systems Understanding
  • Login: casus
  • Kind: organization
  • Email: m.bussmann@hzdr.de
  • Location: Görlitz, Germany

Official Github Organization account of the Center for Advanced Systems Understanding

Citation (CITATION.cff) 

# YAML 1.2
cff-version: 1.4.0
message: "If you use this software, please cite it using these metadata."
authors:
  - affiliation: "Center for Advanced Systems Understanding (CASUS), Helmholtz-Zentrum Dresden-Rossendorf e.V. (HZDR)"
    family-names: Cangi
    given-names: Attila
    orcid: https://orcid.org/0000-0001-9162-262X
  - affiliation: "Sandia National Laboratories (SNL)"
    family-names: Rajamanickam
    given-names: Sivasankaran
    orcid: https://orcid.org/0000-0002-5854-409X
  - affiliation: "Center for Advanced Systems Understanding (CASUS), Helmholtz-Zentrum Dresden-Rossendorf e.V. (HZDR)"
    family-names: Brzoza
    given-names: Bartosz
  - affiliation: "Center for Advanced Systems Understanding (CASUS), Helmholtz-Zentrum Dresden-Rossendorf e.V. (HZDR)"
    family-names: Callow
    given-names: Timothy J.
  - affiliation: "Oak Ridge National Laboratory (ORNL)"
    family-names: Ellis
    given-names: J. Austin
    orcid: https://orcid.org/0000-0002-9901-102X
  - affiliation: "Center for Advanced Systems Understanding (CASUS), Helmholtz-Zentrum Dresden-Rossendorf e.V. (HZDR)"
    family-names: Faruk
    given-names: Omar
  - affiliation: "Center for Advanced Systems Understanding (CASUS), Helmholtz-Zentrum Dresden-Rossendorf e.V. (HZDR)"
    family-names: Fiedler
    given-names: Lenz
    orcid: https://orcid.org/0000-0002-8311-0613
  - affiliation: "Sandia National Laboratories (SNL)"
    family-names: Fox
    given-names: James S.
  - affiliation: "Center for Advanced Systems Understanding (CASUS), Helmholtz-Zentrum Dresden-Rossendorf e.V. (HZDR)"
    family-names: Hoffmann
    given-names: Nils
  - affiliation: "Sandia National Laboratories (SNL)"
    family-names: Miller
    given-names: Kyle D.
  - affiliation: "Center for Advanced Systems Understanding (CASUS), Helmholtz-Zentrum Dresden-Rossendorf e.V. (HZDR)"
    family-names: Kotik
    given-names: Daniel
    orcid: https://orcid.org/0000-0001-8735-3199
  - affiliation: "Center for Advanced Systems Understanding (CASUS), Helmholtz-Zentrum Dresden-Rossendorf e.V. (HZDR)"
    family-names: Kulkarni
    given-names: Somashekar
  - affiliation: "Sandia National Laboratories (SNL)"
    family-names: Modine
    given-names: Normand A.
  - affiliation: "Center for Advanced Systems Understanding (CASUS), Helmholtz-Zentrum Dresden-Rossendorf e.V. (HZDR)"
    family-names: Mohammed
    given-names: Parvez
  - affiliation: "Oak Ridge National Laboratory (ORNL)"
    family-names: Oles
    given-names: Vladyslav
  - affiliation: "Sandia National Laboratories (SNL)"
    family-names: Popoola
    given-names: Gabriel A.
  - affiliation: "Center for Advanced Systems Understanding (CASUS), Helmholtz-Zentrum Dresden-Rossendorf e.V. (HZDR)"
    family-names: Pöschel
    given-names: Franz
  - affiliation: "Nvidia Corporation"
    family-names: Romero
    given-names: Josh
  - affiliation: "Helmholtz-Zentrum Dresden-Rossendorf e.V. (HZDR)"
    family-names: Schmerler
    given-names: Steve
    orcid: https://orcid.org/0000-0003-1354-0578
  - affiliation: "Sandia National Laboratories (SNL)"
    family-names: Stephens
    given-names: J. Adam
  - affiliation: "Center for Advanced Systems Understanding (CASUS), Helmholtz-Zentrum Dresden-Rossendorf e.V. (HZDR)"
    family-names: Tahmasbi
    given-names: Hossein
  - affiliation: "Sandia National Laboratories (SNL)"
    family-names: Thompson
    given-names: Aidan P.
    orcid: https://orcid.org/0000-0002-0324-9114
  - affiliation: "Center for Advanced Systems Understanding (CASUS), Helmholtz-Zentrum Dresden-Rossendorf e.V. (HZDR)"
    family-names: Verma
    given-names: Sneha
  - affiliation: "Sandia National Laboratories (SNL)"
    family-names: Vogel
    given-names: D. Jon


date-released: 2025-06-02
keywords:
  - "machine-learning"
  - "dft"
license: "BSD-3-Clause"
repository-code: "https://github.com/mala-project/mala"
title: MALA
doi: 10.5281/zenodo.5557254 # This DOI represents all versions, and will always resolve to the latest one.
version: 1.4.0

GitHub Events

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Dependencies

.github/workflows/cpu-tests.yml actions
  • actions/cache v3 composite
  • actions/checkout v3 composite
.github/workflows/gh-pages.yml actions
  • actions/checkout v3 composite
  • actions/setup-python v4 composite
  • peaceiris/actions-gh-pages v3 composite
.github/workflows/mirror-to-casus.yml actions
  • actions/checkout v3 composite
  • spyoungtech/mirror-action v0.6.0 composite
.github/workflows/publish-to-pypi.yml actions
  • actions/checkout v3 composite
  • actions/setup-python v4 composite
  • pypa/gh-action-pypi-publish release/v1 composite
Dockerfile docker
  • continuumio/miniconda3 22.11.1 build
docs/requirements.txt pypi
  • Sphinx ==4.5.
  • docutils ==0.16
  • myst-parser ==0.17.2
  • sphinx-markdown-tables ==0.0.17
  • sphinx-rtd-theme ==1.0.0
requirements.txt pypi
  • ase *
  • mpmath *
  • numpy *
  • optuna *
  • pandas *
  • scipy *
  • tensorboard *
setup.py pypi