Davide Alimonti

Can't run the tutorial example

1

When i follow the steps from https://mir-group.github.io/flare/tutorials/gpfa.html, i get an error reading the json file of the methanol MD frames. Steps to reproduce the behavior: 1.Perform the installation as described...

Can not exclude stresses from training

4

I would like to train my model on forces and energies, excluding stresses. In my input.yaml i have: **input.yaml** [.....] flare_calc: gp: SGP_Wrapper kernels: - name: NormalizedDotProduct sigma: 3.0 power:...

MD Step time in flare-otf is extremely long

1

Hi, I write here regarding a problem I am having performing active learning on AuAl systems. When performing active learning with flare-otf, the time of "MD Steps" is enormous, up...