diff --git a/datasets/lemat-rho.yaml b/datasets/lemat-rho.yaml new file mode 100644 index 000000000..edfec803a --- /dev/null +++ b/datasets/lemat-rho.yaml @@ -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: info@entalpic.ai +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