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feat: add initial YAML structure #1

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54 changes: 54 additions & 0 deletions datasets/lemat-rho.yaml
Original file line number Diff line number Diff line change
@@ -0,0 +1,54 @@
Name: LeMat-Rho
Description: Charge densities and other raw VASP files from density functional theory calculations of equilibrium materials in LeMat-Bulk and non-equilibrium materials from MAD dataset.
Documentation: https://github.com/LeMaterial/LeMat-Rho/tree/main/docs
Contact: [email protected]
ManagedBy: "[LeMaterial](http://lematerial.org)"
UpdateFrequency: Continuously, as calculated
Tags:
- chemistry
- materials science
- machine learning
- physics
- crystallography
- density functional theory
License: BY CC 4.0
Citation:
Resources: Raw Data
- Description: Raw, gzipped VASP calculations for all materials calculated
ARN:
Region:
Type: S3 Bucket
Explore:
DataAtWork:
Tutorials:
- Title: Accessing Data in LeMat-Rho AWS OpenData Repository
URL: https://github.com/LeMaterial/LeMat-Rho/blob/feat/aws-upload/scripts/aws-open-data.ipynb
NotebookURL: https://github.com/LeMaterial/LeMat-Rho/blob/feat/aws-upload/scripts/aws-open-data.ipynb
AuthorName: Martin Siron, Mathilde Franckel, Jonathan Schmidt
Tools & Applications:
- Title: Pymatgen
URL: https://pymatgen.org
AuthorName: Materials Project
AuthorURL: https://materialsproject.org
- Title: Atomate2
URL: https://materialsproject.github.io/atomate2
AuthorName: Materials Project
AuthorURL: https://materialsproject.org
- Title: FireWorks
URL: https://materialsproject.github.io/fireworks
AuthorName: Materials Project
AuthorURL: https://materialsproject.org
- Title: MP-PyRho
URL: https://github.com/materialsproject/pyrho
AuthorName: MaterialsProject
AuthorURL: https://materialsproject.org
Publications:
- Title:
URL:
AuthorName:
AuthorURL:
ADXCategories:
- Education
- Public Sector & Government
- Technology
- Manufacturing