finalize MP2020 correction values #2106
Conversation
correction_calculator test fix for ozonide bugfixes in correciton_calculator.make_yaml
- updated the computedentry to match likely_mpid assigned in the formation enthalpy dataset - updated energies of mp-19306 and mp-18747 for Fe3O4 and Co3O4 per Matt's new calculations - removed any compounds without a likely_mpid
|
@mkhorton there seem to be some problems with the test environment - it complains about enumlib and openbabel not being installed / available |
|
That message is just saying those tests have been skipped -- the actual error is that PMG_MAPI_KEY isn't set. I can look into it. |
rkingsbury
changed the title
|
|
||
| # Test S, which has Na in reference solids | ||
| pbx_entries = self.rester.get_pourbaix_entries(["S"]) | ||
| so4_two_minus = pbx_entries[9] | ||
| self.assertAlmostEqual(so4_two_minus.energy, 0.0644980568750011, places=2) | ||
| self.assertAlmostEqual(so4_two_minus.energy, 0.301511, places=3) |
There was a problem hiding this comment.
@rkingsbury before merging, can you share verification that the new Pourbaix numbers are decent? have you compared the resulting Pourbaix diagrams? These differences seem like they may be significant.
There was a problem hiding this comment.
Hi @mkhorton thanks for flagging this; I should have said something about it. I saw it too and had the same reaction, but I checked many Pourbaix diagrams with the correction values in this MPR and they compare well with the existing ones. I'll email you a slide deck so you can see the comparisons. Bottom line I don't think we need to be concerned, and being able to do a full DB build will give us even more confidence.
|
Thanks @rkingsbury :) |
Summary
Final correction fitting for
MaterialsProject2020Compatibilityexpt_formation_energy_kingsburydataset (see Add expt_formation_enthalpy_kingsbury and expt_gap_kingsbury datasets hackingmaterials/matminer#602)MaterialsProject2020Compatibilityby default inget_pourbaix_entriesDeprecationWarninginpourbaix_diagram.pyrelated tolatexify_ion(fixes latexify_ion is broken #2056)