Materialssoft

Materialssoft is an open-source software suite for materials science and engineering. It provides tools to manage materials data, execute simulations, and support materials informatics workflows. The project emphasizes interoperability, reproducibility, and extensibility, with an architecture designed to accommodate diverse computational engines and data standards across academia and industry.

Core components include a materials data model, a workflow manager, and a modular plugin system. The data model supports common materials representations such as crystal structures, compositions, properties, and processing histories. Supported formats include CIF, JSON, and HDF5. Users can run simulations through pluggable backends, from density functional theory to molecular dynamics and ML-based property predictions.

The system provides a web-based user interface and a command-line interface, along with a Python API for scripting and integration with external tools. It implements provenance tracking, versioning, and access controls to enable reproducible research and collaborative workflows across teams.

Materialssoft is released under an open-source license and published on a public repository. The project maintains contributor guidelines, issue tracking, and a code of conduct to foster an active community of developers, researchers, and educators.

Since its inception, Materialssoft has been used in university labs and research consortia to streamline data curation, simulate materials properties, and explore data-driven discovery approaches.