Submission instructions


To submit a record to the Materials Cloud Archive:

  • Log in or Sign up to register to the Materials Cloud Archive.
  • Once you are logged in click on "Upload a record" to access the upload form. Fill in the form with the research data and associated metadata that will appear in the final record.
    The guidelines below and the fac-simile of the upload form will instruct you on how to fill in the form.


Title
  • The title should have only the first letter of the first word in capital letters, not all words (except where English grammar requires it, e.g. for proper nouns).
Description
  • The description should clarify the topic and purpose of the work, and briefly explain the contents of the dataset.
  • The description should be in the format of an abstract for a journal paper.
Keywords
  • Records should specify 3 or more relevant keywords, not counting those related to funding (see next).
  • For research funded by MARVEL, MaX, SNSF, EPFL, Swissuniversities, MarketPlace, BIG-MAP, Intersect, ERC, NFFA, EMMC, PRACE, PASC, OpenModel, NEP, DOME 4.0, Marie Curie Fellowship, H2020, and/or Horizon Europe, the record should add these funding .
  • For experimental work add the keyword 'Experimental'.
  • Keywords are not case-sensitive.
Authors' affiliations
  • Affiliations should include the name of the institute/faculty/department, the name of the university or research center and the location. E.g. Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland
References
  • There should be at least one reference to a journal article or preprint (even under review or in preparation).
  • The citation style should be: N. Surname, N. Surname, Journal VOLUME, PAGES (YEAR). [Example: A. Einstein, Ann. Physik 11, 170-187 (1903)]
  • If a journal article or preprint is published, a DOI (in the format e.g. 10.1038/s41565-017-0035-5) and a permalink must be provided and must resolve correctly.
  • If a journal article or preprint is not yet published, the citation text must end with "(accepted)", "(submitted)", "(in preparation)" or a similar note. In this case the DOI, the permalink, and the Journal's name are optional. The author should remember to update the reference when the article or preprint is published.
  • MARVEL-funded research should eventually link to open-access papers or arXiv preprints (NB: this is a MARVEL policy, not an Archive policy).
Files
  • None of the files must contain the paper itself or any of its supplementary materials. Individual plots and tables are acceptable as part of a larger archive of files.
  • Copyright: Authors affirm that they have the legal right to publish what they submit. In case of doubt about some files, moderators will point this out to the authors, but the responsibility remains with the authors.
    • If the file in question is already published on the arXiv, moderators may assume that it is legally allowed.
    • In exceptional cases, it is possible to add a copyright notice to the file description and/or to the abstract.
  • Files should be open file formats where available (https://5stardata.info/en/) and should strive to be F.A.I.R. (https://en.wikipedia.org/wiki/FAIR_data).
  • All files should be accompanied by one-line descriptions of file contents.
  • Large files should be compressed (e.g. .zip, .tar.gz -- avoid proprietary compression formats).
  • When appropriate, detailed contents should be described in a separate file README.txt/.md/.rst placed outside the archives.
  • All files names should have an extension.
  • File size limits (total): 5 GB in general, 50 GB for AiiDA databases. Well motivated exceptions are possible: please write to archive@materialscloud.org.

Upon submission your record will be reviewed by the Materials Cloud moderators and you might be asked to make some changes to it.

The DOI associated with your record will resolve after your record has been approved. The DOI is unique per record and cannot be changed.

Please note that the moderators have the right in exceptional cases to retract your record or to reject your submission if the record is not in accordance with the Archive and Moderation policies.


Once your record has been made public you can:
- change at any time keywords and references;
- submit a new version of the record. The new version will have a DOI different from the previous version.

Integration with external applications


Leverage data you upload to the Materials Cloud Archive in external applications. The Archive currently provides connection with the applications Chemiscope, OPTIMADE and Renku. When uploading your files to the Archive follow the instructions below for these applications to access your data.


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.


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.

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.


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 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.

For further questions, please consult the FAQs or contact us at: archive@materialscloud.org.

Materials Cloud Moderation Policies

v1.3, September 2020

Purpose of moderation

The Materials Cloud Archive is a research data repository for the computational materials science community. With this goal in mind, submissions should be of computational materials science data, or experimental data that relates to published computational results. Submissions can also include codes, simulations tools, and AiiDA workflows related to computational materials science.

A minimal level of moderation helps to ensure that its content is relevant to these goals. The moderation policies described below are inspired by those of the arXiv preprint server.

What criteria do moderators use?

Materials Cloud moderators will decline or suggest the removal of submissions that violate the , including:

  • Unsuitable content: Submissions should provide data that is of value and could be used by other researchers in the field, for example data supporting a past, present or future refereed paper. Submissions that do not contain data produced by original or substantive research may be removed. The same applies to submissions that contain inflammatory or fictitious content, use mis-representative titles/abstracts/introductions, or submissions that are in need of significant review and revision.
  • Inappropriate form: Abstract-only submissions, presentations, announcements, or advertisements may be removed.
  • Inappropriate topic: Submissions that do not fall into the domain of computational materials science may be declined and redirected to a more appropriate repository, where applicable. Experimental materials science submissions can be accepted if one of the following criteria is met:
    • the work relates to published computational results, e.g. confirming or disproving them;
    • one or more authors are affiliated with the Materials Cloud partners.
  • Duplicated content: If a moderator notices that a new submission is really a revision of a recent submission, the moderator may request that the user consolidates the new submission into a replacement of the previous submission. This helps ensure that Materials Cloud is as useful as possible for readers, and it can often help authors to present a more unified body of research.
  • Excessive submission rate: Data submitted to Materials Cloud must be of refereeable quality, and there is a practical limit to the rate at which appropriate, independent submissions can be produced by any one person. Moderators may request that any particular author limit his or her submission rate.
  • Submission of copyrighted material: Submitting authors must hold copyright over the entirety of the submission when the files are uploaded to Materials Cloud.

Can I appeal a moderation decision?

If you disagree with a moderation decision, you should submit an appeal that explains your arguments clearly and succinctly.

  • Send a detailed email, including all relevant information (especially submission ids, former correspondence, etc.) to archive@materialscloud.org.
  • Moderators are not referees and do not provide detailed feedback on submissions. Administrators thus cannot provide detailed feedback regarding submissions deemed inappropriate, and will not enter into extended discussion regarding submissions.
  • Please be patient, as moderation appeals are complex and may take some time.
  • In rare cases we may require that a paper discussing the data be published in a conventional journal before an appeal is considered.

The appeals process allows moderators additional time to reconsider a submission, but repeated appeals with no additional information cannot be considered. If you send an appeal and the moderators reach the same decision as they did initially, no further appeal should be submitted.

Disclaimer

The moderation team of the Materials Cloud Archive aims to ensure that the data deposited on the Materials Cloud Archive are accessible and reusable, but does not and cannot evaluate their correctness or suitability for any intended purpose. Therefore, the data are provided on an “as is” basis, and the Materials Cloud Archive and its team bear no liability for any consequence or eventual damages arising from the use of the data provided.

We thus remind that it is the responsibility of end users to ensure that the data or records downloaded are suitable for an intended use. It is also the submitter's responsibility to update or correct the records deposited whenever the necessity might arise.

Who are the Materials Cloud Archive moderators?

Materials Cloud moderators are volunteer subject specialists who have been approved by the Materials Cloud consortium.

Although the moderators may be publicly acknowledged, it is very inappropriate to contact any moderator directly regarding your submission. All communication about moderation decisions should be addressed to archive@materialscloud.org. Moderators will not reply to personal correspondence regarding Materials Cloud submissions.

Current and past moderators of the Materials Cloud Archive are:

  • Patrick Mayor, EPFL (2021 - present)
  • Marco Borelli, EPFL (2019 - 2022)
  • Leopold Talirz, EPFL (2017 - 2020)
  • Valeria Granata, EPFL (2019 - 2020)
  • Jinhui Guo, EPFL (2019 - 2020)
  • Giovanni Pizzi, EPFL (2017 - 2019)
  • Nicola Marzari, EPFL

Materials Cloud Archive Policies

v1.2, February 2021

The Materials Cloud Archive is an open-access, repository for research data in computational materials science. Submissions to the Materials Cloud Archive are expected to be of interest, relevance, and value to the field.

Content

  • Suitable content: Submissions should provide data that is of value and could be used by other researchers in the field, for example data supporting a past, present or future peer-reviewed paper (see the for more details). References to preprints and/or published articles discussing the data are recommended but not required.
  • Withdrawal: If uploaded content must later be withdrawn, the reason for the withdrawal will be indicated on a tombstone page, which will henceforth be served in its place. Withdrawal is considered an exceptional action, which normally should be requested and fully justified by the original uploader. In any other circumstance reasonable attempts will be made to contact the original uploader to obtain consent. The DOI and the URL of the original object are retained.
  • Data file formats: All formats are allowed, even preservation unfriendly. Moderators may suggest alternative formats in line with the 5-star deployment scheme to open web data.
  • Volume and size limitations: 5 GB for general materials science research data, 50 GB for AiiDA databases. For larger datasets please contact us at archive@materialscloud.org.
  • Metadata types and sources: Metadata is partly provided by the uploader and partly generated automatically (e.g. submission date, version). Metadata is stored internally in JSON format.

Access and Reuse

Longevity

  • Versions: Records are versioned. Data files are not versioned.
  • Retention period: Items will be retained for the lifetime of the repository, but at least for 10 years after deposition (guaranteed by CSCS).
  • Immutability: Once published, records can no longer be modified without creating a new version. Exceptions to this rule are the "References" and "Keywords" fields, which may be updated a posteriori.
  • Fixity and authenticity: All data files are stored along with a MD5 checksum of the file content.
  • Succession plans: In case of closure of the repository, best efforts will be made to integrate all content into suitable alternative institutional and/or subject based repositories.

Fair Implementation Profile (FIP)

The GO FAIR community has launched the development of machine-actionable FAIR Implementation Profiles (FIP). The FIP is a collection of FAIR implementation choices made by a community of practice for each of the FAIR Principles.
FIPs can be used as the basis to optimize the reuse of existing FAIR-enabling resources and interoperation within and between domains.
Download the Materials Cloud Archive FIP:
PDF format
TRIG format

Acknowledgement: This document is loosely based on the policies of the zenodo research data repository and the arXiv preprint server.