DFT workflow and FAIR computational data

Objective

The objective of this pilot chain is to demonstrate a practical route from a computational materials science task to a reusable FAIR research object. The chain shows how density functional theory calculations can be organised, documented and prepared for publication together with metadata, provenance information and links to the digital services used.

The pilot is intended to support research groups that need not only computational results, but also a documented workflow that can be reviewed, reproduced and reused by other researchers or by future digital RI services.

Workflow description

The workflow starts with the definition of a materials modelling task, including the material system, crystal structure, input parameters and expected physical properties. The computational step is based on DFT calculations using Quantum ESPRESSO or a comparable open-source code.

The workflow can be managed through AiiDA or a Jupyter-based environment to capture calculation steps, input files, output files and provenance. Post-processing includes extraction of key results, preparation of figures or tables, and conversion of selected outputs into reusable formats.

The final step is FAIR packaging: preparation of metadata, README documentation, licence information, provenance links and repository-ready files. The package can then be deposited in DataverseUA or another suitable repository and linked to the relevant RI service page.

Expected outputs

The expected outputs include a documented computational workflow, input and output files, selected result tables, figures and metadata sufficient for reuse and validation.

The pilot chain should produce:

- a reproducible DFT calculation package;

- structured metadata describing the material, method, software, parameters and results;

- provenance links between the research question, workflow, software and outputs;

- README documentation for human users;

- repository-ready files for FAIR publication;

- a service description that can be used in the RI service catalogue.

Inputs expected from partners

Partners are expected to provide a clearly defined modelling task, including the material system, target properties and scientific motivation. If available, partners should also provide experimental reference data or literature values for validation.

The minimum input package should include:

- material name, composition and structure information;

- target properties to be calculated;

- preferred computational method or software, if already defined;

- available experimental or reference data;

- expected use of the results;

- contact person responsible for scientific validation.

For FAIR packaging, partners should also provide author information, affiliation, preferred licence, related publications and any restrictions on data publication.

Readiness notes and next actions

The current readiness level is sufficient for a demonstrator workflow. The main technical components are available: computational software, workflow environment, repository platform and basic metadata preparation.

The main missing elements are a harmonised metadata profile for computational materials workflows, a standard README template, an agreed validation procedure and a clear internal process for preparing repository-ready research objects.

Next actions:

- select one representative DFT example for the pilot;

- define the minimum metadata profile for DFT outputs;

- prepare a reusable README and provenance template;

- run the workflow in a controlled environment;

- publish one test package in DataverseUA or a sandbox repository;

- document the result as a candidate RI service workflow.