Trends in atomistic simulation engines

atomistic.software aims to track the citation trends of all major atomistic simulation engines.

This git repository contains the source code of the atomistic.software website.

How to cite

You are welcome to cite atomistic.software in your scientific work in the following ways:

• Variant 1: Cite the DOI corresponding to the latest website release by copying the "Cite as" information from https://doi.org/10.5281/zenodo.4639414
• Variant 2: Talirz, L. Trends in atomistic simulation engines. https://atomistic.software (2021)

Scope

atomistic.software uses the following working definition of an atomistic simulation engine:

a piece of software that, given two sets of atomic elements and positions, can compute their (relative) internal energies. In almost all cases, engines will also be able to compute the derivative of the energy with respect to the positions, i.e. the forces on the atoms, and thus be able to perform tasks like geometry optimizations or molecular dynamics.

This covers the DFT, WFM, QMC, TB, and FF categories.

Softwares in the Spectroscopy category are not necessarily simulation engines in the above sense, but compute the response of a given atomic structure to an external excitation (via photons, electrons, ...).

Adding a simulation engine

Contributions of new simulation engines are always welcome!

In order to keep the length of the list manageable, new atomistic simulation engines need to have had at least one year with 100 citations or more. It is obviously somewhat arbitrary (and is not fulfilled by all historical entries on the list), and may be relaxed over time.

Option 1: Suggest addition

If you're not familiar with GitHub or don't have time to add the engine yourself, just add a comment with your suggestion.

Option 2: Make a pull request

1. Add code metadata to src/data/codes.json
2. (optional) Add citation information to src/data/citations.json

The second step can also be performed in an automated way by the maintainer of this repository.

Developing the app

This project was bootstrapped with Create React App.

• npm startruns the app in the development mode.
• npm test launches the test runner in the interactive watch mode, see running tests.
• npm run build builds the app for production to the build folder (bundles React and optimizes for performance).
• npm run deploy deploys the app to GitHub pages.

Acknowledgements

This project was inspired by the "Major codes in electronic-structure theory, quantum chemistry, and molecular-dynamics" collection maintained by the NOMAD Center of Excellence from 2017-2019. Thanks go to Luca Ghiringelli for being supportive of this effort to transform the static list into an interactive app and a collaborative project.

The project draws upon further great resources, including:

• The Google Scholar search engine for citation counts
• Wikipedia's List of quantum chemistry and solid-state physics software
• Wikipedia's Comparison of software for molecular mechanics modelling
• SklogWiki's Materials modelling and computer simulation codes

Contact

[email protected]