[WIP] Benchmark of bulk crystal structure properties using quasiharmonic atomate2 workflow#342
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JonathanSchmidt1 wants to merge 7 commits intoddmms:mainfrom
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[WIP] Benchmark of bulk crystal structure properties using quasiharmonic atomate2 workflow#342JonathanSchmidt1 wants to merge 7 commits intoddmms:mainfrom
JonathanSchmidt1 wants to merge 7 commits intoddmms:mainfrom
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This will need some updates in terms of data in principle a first version of the app and analysis already work. |
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Summary
Temperature-dependent thermodynamic properties using the quasiharmonic approximation (QHA) workflow implemented in atomate2. Evaluates MLIP predictions of lattice constants, volume, thermal expansion, bulk modulus heat capacity as a function of temperature and pressure.
Linked issue
Resolves #341
Progress
The data so far is fake. What data should be used has to be determined.
Testing
mace-mpa-0
New decorators/callbacks
not so far maybe if we add custom hover plots of property vs temperature