Summary
When using dp test, currently the output energy and virial are per-box quantities, but one usually wants to show per-atom quantities in the so-called "parity plots". It would be convenient to have an option to get per-atom energy/virial from dp test, or the number of atoms for each frame in the same order of the energy/virial data.
Detailed Description
For a training data set contianing structures with different numbers of atoms, this feature will facilitate the users to get the per-atom quantities without too much post-processing.
Further Information, Files, and Links
No response
Summary
When using
dp test, currently the output energy and virial are per-box quantities, but one usually wants to show per-atom quantities in the so-called "parity plots". It would be convenient to have an option to get per-atom energy/virial fromdp test, or the number of atoms for each frame in the same order of the energy/virial data.Detailed Description
For a training data set contianing structures with different numbers of atoms, this feature will facilitate the users to get the per-atom quantities without too much post-processing.
Further Information, Files, and Links
No response