Shyue Ping Ong

icon indicating a website link www.materialsvirtuallab.org

icon company Materials Virtual Lab icon location La Jolla, CA icon location Professor working at the intersection of Materials Science, Data Science and Artificial Intelligence

Results 122 comments of Shyue Ping Ong

code in pytorch?

This is resolved with the new [matgl](https://github.com/materialsvirtuallab/matgl) code base.

Error in writing Structure to cif file, when site species have "spin" property

I would distinguish spin as an theoretical construct attached to a specie. Eg a low spin Co3+ in octahedral has a spin of 0. Magmom is an actual calculated property....