Computational materials dataset profile
Minimum metadata profile for computational materials datasets, including material system, software, workflow, input parameters, calculation settings, output files, provenance links and repository deposit requirements.
Resource type: Metadata profile
Hosted / supported by: FAIR Data Competence Center for Digital Materials Research
Purpose
This profile defines the minimum information needed to describe, validate, publish and reuse computational materials datasets. It is intended for DFT, atomistic simulation, modelling and workflow-based research outputs prepared for repository deposit.
What it contains
The profile covers the material system, computational method, software and workflow environment, input parameters, calculation settings, output files, provenance information, authorship, licence and repository deposit information.
How it is used
Researchers and data stewards use this profile when preparing computational datasets for publication, DOI assignment, citation and future reuse. It helps check whether the dataset contains enough information to understand, reproduce and validate the computational results.
Minimum metadata blocks
- Material system and composition
- Computational method
- Software and version
- Workflow or notebook description
- Input files and parameters
- Calculation settings
- Output files and results
- Provenance links
- Authors and affiliations
- Licence and reuse conditions
- Repository record and DOI
Services using this resource
DFT workflow support for materials research
This service supports research groups in preparing, running and documenting density functional theory workflows for materials research.
FAIR packaging of experimental materials datasets
This service helps users prepare experimental materials datasets for publication, citation and reuse. It focuses on structuring raw and processed experimental data, documenting methods and instruments, preparing README …
Metadata and DOI support for materials data
Metadata and Digital Object Identifier (DOI) support for materials data is a critical aspect of open science, ensuring that datasets are findable, accessible, interoperable, and reusable (FAIR). DataCite, …
Repository deposit support
This service supports users in preparing and submitting repository-ready datasets for publication, citation and long-term preservation through DataverseUA or another suitable trusted repository.
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 pilot use case development
This service helps partners and research groups develop pilot use cases that connect research needs, partners, facilities, resources, services and expected FAIR outputs into demonstrable RI pilot chains.
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.