Index Catalog // Deep Blue Data

Need language around using Deep Blue Data as a repository for your NIH data sharing plan? See Data Sharing Boilerplate

Start Over

Filtering by: Creator Van Anders, Greg Keyword Inverse Design

Predicting Crystal Structures using Digital Alchemy Inverse Materials Design and the Random Forest Technique of Machine Learning

Creator:

Geng, Yina, Van Anders, Greg, and Glotzer, Sharon C.

Description:

The data are the 13 target structures used in developing our model for predicting colloidal crystal structures from the geometries of particular shapes. The target structures are: simple cubic (SC), body-centered cubic (BCC), face-centered cubic (FCC), simple chiral cubic (SCC), hexagonal (HEX-1-0.6), diamond (D), graphite (G), honeycomb (H), body-centered tetragonal (BCT-1-1-2.4), high-pressure Lithium (Li), Manganese (beta-Mn), Uranium (beta-U), Tungsten (beta-W). At least nine simulations were run on each of the target structures. All of the data are formatted as .pos files.

Keyword:

Inverse Design and Machine Learning

Citation to related publication:

" Yina Geng, Greg van Anders, Sharon C. Glotzer, ""Predicting colloidal crystals from shapes via inverse design and machine learning [pre-print]"" https://arxiv.org/pdf/1801.06219.pdf"

Discipline:

Science