DFTderived

DFTderived is an open-source software framework designed to extract and derive properties from density functional theory (DFT) calculations. It provides a standardized post-processing layer that can ingest output from multiple DFT codes, unify units, and compute derived quantities such as formation energies, band edges, defect levels, vibrational frequencies, and thermodynamic properties.

The project emphasizes modularity and reproducibility. Its core comprises a parsers suite that translates code-specific outputs into a common internal schema, a suite of property calculators that implement common post-DFT derivations, and a lightweight workflow engine that chains steps into repeatable analyses.

DFTderived supports data from popular codes including VASP, Quantum ESPRESSO, GPAW, ABINIT, and CP2K, and can export results in standard formats for databases and machine-learning pipelines. It includes unit handling, uncertainty estimation, and validation checks to help ensure consistency across different methods.

In typical use, researchers run a DFT calculation, import the results into DFTderived, and generate a report of derived properties, ready for publication or data sharing. The framework integrates with notebooks and automation tools to enable large-scale analyses and benchmarking across materials datasets.

Development is community-driven, with documentation, issue tracking, and contributor guidelines. The project is released under an open-source license and welcomes domain experts to contribute parsers for new codes and new derivations. DFTderived aims to improve reproducibility and accelerate the translation of raw DFT outputs into actionable materials insights.