README template for computational materials datasets
README template for documenting computational materials datasets, including workflow description, software versions, input and output files, parameters, provenance, authorship, licence and repository information.
Resource type: Documentation template
Hosted / supported by: FAIR Data Competence Center for Digital Materials Research
Purpose
This template helps researchers document computational materials datasets in a clear and reusable form. It is intended for datasets produced by DFT calculations, atomistic simulations, computational workflows, scripts, notebooks and related modelling activities.
What it contains
The template includes sections for the research task, material system, computational method, software and versions, workflow description, input files, output files, calculation parameters, provenance information, authorship, licence, repository record and citation information.
How it is used
Researchers and data stewards use this template when preparing computational datasets for repository deposit, DOI assignment, citation and future reuse. It helps users understand what was calculated, which tools were used, which files are included and how the results can be checked or reproduced.
Recommended use
Use this README template together with the computational materials dataset profile, the metadata checklist and the FAIR checklist. The README should be completed before repository deposit and should be included in the dataset package together with input files, output files, scripts, notebooks and metadata records.
Services using this resource
FAIR packaging of computational materials datasets
This service helps users prepare computational materials datasets for publication, citation and reuse. It focuses on structuring files, documenting workflows, preparing README files, creating metadata records and selecting …
README and DMP support for RI users
This service helps RI users prepare README files and data management plan documentation for computational, experimental and mixed materials science datasets.
Reproducible computational workflows with Jupyter / AiiDA
This service supports users in understanding and preparing reproducible computational workflows based on Jupyter notebooks, AiiDA workflow management and related computational materials science tools.
Support for computational workflow planning
This service supports research groups in planning computational materials science workflows, including task definition, software selection, input preparation, output documentation, provenance capture and FAIR data publication planning.
Відтворювані обчислювальні робочі процеси з Jupyter / AiiDA
Цей сервіс допомагає користувачам розуміти та готувати відтворювані обчислювальні робочі процеси на основі блокнотів Jupyter, керування робочими процесами AiiDA та пов'язаних з ними інструментів обчислювального матеріалознавства.