builder_meta
key.get_database_version
method available.energy_adjustments
attribute of a ComputedEntry
retrieved via the API. In addition, the new correction scheme is available for manual use via the MaterialsProject2020Compatibility
class in pymatgen.ComputedEntry
using the legacy MaterialsProjectCompatibility
class. An example notebook demonstrating how to do this available on matgenb 25.MaterialsProject2020Compatibility
correction scheme. For complete details and documentation, please refer to this manuscript 32.e_above_hull
MoCl3O
, estimated oxidation states for both Cl and O are negative, so both anions receive corrections.oxidation_states
key of the .data
attribute of any ComputedEntry
and then reprocessing the data using MaterialsProject2020Compatibility
.get_entries
or get_pourbaix_entries
which apply the correction scheme on-the-fly, make sure to update to the latest version of pymatgen (v2022.0.8 or later) to get the correct values. If you are using pymatgen v2021 or earlier, this will use the old correction scheme by default when using get_entries
and get_pourbaix_entries
.e_above_hull
API key were incorrect.pip install pymatgen
or conda install --channel conda-forge pymatgen
.amorphous
tagtheoretical
which is True when the material matches no known experimental structure from ICSDband_gap
, piezo tensors, elastic warnings, and total magnetic moment.deprecated
field to materials. By default the website and API only search for materials that are not deprecated: {“deprecated”: false}.