Introduce Carolina Materials Database

Science Talk Data
1

Hi Material Community,

I want to introduce the Carolina Materials Database (CMD) to the material community created by Machine Learning and Evolution Laboratory and Advanced Materials Discovery and Simulation Laboratory at University of South Carolina. In CMD, 36,847 inorganic material are generated, relaxed, and optimized with new prototypes from space group number of 216, 221, and 225. 506 materials are verified stable by phonon dispersion calculation, of which 40 has e above hull zero or 72 have e above hull less than 0.05. Prototypes of ABC6-216 and ABCD6-216 are brand-new materials to our knowledge.

Moreover, we are about to release 1,869 new materials for 20 space groups using our new crystal generative model. More are calculating for those space groups.

We hope to contribute to the society by introducing the CMD at this platform. Welcome to use it.

Thanks,
Hope you all have a wonderful new year!

1 Like
2

Updates:

We added 1869 new materials generated by our new crystal generative model PGCGM. Now Carolina Materials Database has 38,716 inorganic materials of 25 space groups. We have relaxed more than 250,000 materials generated by PGCGM of more than 30 space groups, which also includes binary and quinary materials. We will add them into the database shortly.

3

Updates:

We just added 175,720 new materials of space groups 255 generated by our new crystal generative model PGCGM. Now Carolina Materials Database has 214,436 inorganic materials. In order to speed up relaxation, we use primitive cell of 225.