Open DanielMarchand opened 3 years ago
Merging #103 (d7af344) into master (3f03449) will decrease coverage by
0.09%
. The diff coverage is48.71%
.
@@ Coverage Diff @@
## master #103 +/- ##
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- Coverage 71.85% 71.75% -0.10%
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Files 129 129
Lines 14022 14049 +27
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+ Hits 10075 10081 +6
- Misses 3947 3968 +21
Flag | Coverage Δ | |
---|---|---|
cpp | 74.52% <48.71%> (-0.12%) |
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python | 71.75% <48.71%> (-0.10%) |
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Impacted Files | Coverage Δ | |
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src/libnnp/Structure.cpp | 75.66% <48.71%> (-2.87%) |
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Hey Daniel,
thanks for working on this, looking good so far!
I have one question: maybe I am wrong but I don't think we can have another normalization for the pressure tensor because there is currently already a "normalized" energy and length unit. Since the pressure tensor will be of (energy/length^3) units this already fixes the numeric magnitude, right? I have not thought about this in detail...
However, it is important to consider that many programs will output the pressure tensor in units like kBar or Pa, hence this should be converted before used as an input in the data file. Have you already done this in your example? Thanks a lot anyway for providing an example, this is very helpful!
Best,
Andi
Hi Andi,
I have one question: maybe I am wrong but I don't think we can have another normalization for the pressure tensor because there is currently already a "normalized" energy and length unit. Since the pressure tensor will be of (energy/length^3) units this already fixes the numeric magnitude, right? I have not thought about this in detail...
This is a very good point and I hadn't thought of it. If this is what happens for the forces then the stresses should follow the same pattern.
However, it is important to consider that many programs will output the pressure tensor in units like kBar or Pa, hence this should be converted before used as an input in the data file. Have you already done this in your example? Thanks a lot anyway for providing an example, this is very helpful!
Thanks for thinking of this, yep, this has already been handled! (In my case the output was in GPa and I've converted everything to Hartree/Bohr^3 units). I actually have the stresses for 5000 structures and a reasonably well-trained NNP for them. A good early goal could be to test the analytic prediction of stresses (we should be able to get results that are at least reasonable for most structures).
Daniel
Some points for discussion: