assign energy shift stats if atomic energies are assigned #1477
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Atomic energies stats may be incorrect. Here, we use assigned atomic energies instead. I am training a model against multiple systems, where some atoms should not contribute energies. Before this commit, the loss of my model could not decrease. After this commit, it decreased quickly.
Codecov Report
@@ Coverage Diff @@
## devel #1477 +/- ##
==========================================
+ Coverage 75.68% 76.01% +0.33%
==========================================
Files 92 92
Lines 7671 7681 +10
==========================================
+ Hits 5806 5839 +33
+ Misses 1865 1842 -23
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Could you please add a UT for your update?
For example you may provide 1 atom_ener for a three component system, and see if the computed energy_shift exactly use the assigned atom_ener and fits the other two element from the data.
(I hope I understood your PR correctly..)
njzjz
commented
Feb 15, 2022
wanghan-iapcm
approved these changes
Feb 16, 2022
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Atomic energies stats may be incorrect. Here, we use assigned atomic energies instead.
I am training a model against multiple systems, where some atoms should not contribute energies. Before this commit, the loss of my model could not decrease. After this commit, it decreased quickly.