search

megmcca / FitSNAP

Software for generating SNAP machine-learning interatomic potentials
GNU General Public License v2.0
0 stars 0 forks source link

smartweights for stresses modifies fweights? #3

Closed megmcca closed 1 year ago

megmcca commented 1 year ago

in scrape.py, smartweights currently divides fweights by 6 if fitting to stresses is turned on. is this intentional, or should it be vweights?

also why does modifying smartweights increase energy MAE so significantly?