-
|
Dear all, I want to do some finetuning with the mace-mp ff, using DFT descriptors of the structures I am interested in, however I am not sure if I can use any potential/basis set or I need to use the same ones the model was initially trained on? Also, am I right in assuming that my descriptors need to be in eV and angstroms (any other unit I should enforce?) Thanks |
Beta Was this translation helpful? Give feedback.
Replies: 1 comment
-
|
Hello, If by descriptors, you mean energies and forces, then yes you can change code, functional, basis set for your finetuning set. If you do that, you must compute and provide spin polarized isolated atoms energies with the exact setting you are using. See the documentation, and the tutorials. |
Beta Was this translation helpful? Give feedback.
Hello,
If by descriptors, you mean energies and forces, then yes you can change code, functional, basis set for your finetuning set. If you do that, you must compute and provide spin polarized isolated atoms energies with the exact setting you are using. See the documentation, and the tutorials.