Atomu

Atomu is an open-source framework for atomic-scale modeling and simulation. It provides a modular environment for building, running, and analyzing simulations of atoms, molecules, and materials. Designed for researchers, it emphasizes interoperability with other scientific software, a consistent API, and reproducible workflows.

The architecture centers on a lightweight core engine, a plugin system, and a domain-specific language for defining simulation tasks. Core capabilities include classical molecular dynamics, quantum-mechanical interfaces to external codes, and tools for data analysis, visualization, and workflow orchestration. Data are stored in self-describing formats to enable cross-tool compatibility.

Atomu originated from community-driven work in the early 2010s, with a first public release in 2015. It has since undergone iterative releases that added new backends, improved performance, and expanded tutorials and documentation. The project emphasizes portability across operating systems and hardware.

Universities, national laboratories, and industry R&D groups use Atomu to study crystal structures, surfaces, polymers, and catalysis. Its extensible plugin system allows researchers to implement custom potentials, analysis tools, or coupling schemes. Adoption is supported by open development, thorough documentation, and active community support.

Governance is community-driven, with maintainers coordinating releases and contribution guidelines. Atomu is distributed under an open-source license and aims to support reproducible research through standardized data formats and cross-project interoperability. See also molecular dynamics, quantum chemistry, and materials science informatics.