Increased Descriptor selection

openkim / kliff

KIM-based Learning-Integrated Fitting Framework for interatomic potentials.

https://kliff.readthedocs.io

GNU Lesser General Public License v2.1

34 stars 20 forks source link

Increased Descriptor selection #77

Open michaelmacisaac opened 2 years ago

michaelmacisaac commented 2 years ago

Hi! Based on section 3.3 of 'Kliff a ... interatomic potentials,' adding more descriptors is being explored. I am wondering what descriptors are being considered? I am specifically wanting to explore the use of SOAP.

mjwen commented 2 years ago

Yes, we are exploring the possibility to support more descriptors. @ipcamit has been working on a general support of the descriptors in the DScribe package (SOAP included).