Instructions on how to use your data in other applications
The Materials Cloud Archive allows you to use your data in other applications. To prepare your record for use in the applications Chemiscope, Renku, or OPTIMADE, please follow these instructions.
Chemiscope
Chemiscope is a tool for interactive exploration of databases of materials and molecules, correlating local and global structural representations with the properties of the systems.
To visualise your data on Chemiscope, data should be uploaded to the Archive with filenames ending with 'chemiscope.json' or 'chemiscope.json.gz'. More information on how to create the Chemiscope input files is available on the Chemiscope documentation.
Once the Archive record is published, click on the icon
next to the files to visualise
and explore your data on Chemiscope.
Renku
Renku is a platform that bundles together various tools for reproducible and collaborative data analysis projects. It provides functionality for the creation and management of projects and datasets, and simple utilities to capture data provenance while performing analysis tasks. Renku is developed as an open source project led by a dedicated team at the Swiss Data Science Center based at EPFL and ETHZ.
If you use AiiDA, create a record on the Archive and upload the files with '.aiida' format. A project will be created on Renku using the data of your record.
Once your Archive record has been published, you can access the corresponding Renku project
by clicking on the Renku logo
located next to the record files.
This will present an overview of the archive's basic statistics and open a Jupyter Notebook preloaded
with the AiiDA profile and your data.
This setup facilitates a detailed inspection and analysis of the records.
OPTIMADE
OPTIMADE (Open Databases Integration for Materials Design) is a consortium aiming to make materials databases interoperable by developing a specification for a common REST API (OPTIMADE API).
An OPTIMADE API is a way to make structural data available through a standard programmatic interface. The data will be accessible via OPTIMADE clients (such as optimadeclient.materialscloud.io) and will be published alongside other major OPTIMADE data providers.
Archive contributors can easily create an OPTIMADE API for their entry by uploading a simple configuration file called 'optimade.yaml' that describes where the structure data is located within the entry. The exact details about this file, supported structural formats and examples are available at github.com/materialscloud-org/optimade-maker. The `optimade-maker` package should be used to test whether the API is working as intended.
The size limit for files related to the OPTIMADE API is 1 GB. If this limit is exceeded, the API will not be created.
Once the Archive record is published, the OPTIMADE API is automatically deployed within 24 hours.
The Archive record will include the link to the OPTIMADE API, click on the icon
next to the files.
For the full list of archive entries hosting an OPTIMADE API, see optimade.materialscloud.org.