Hallo,
I cannot download a datasets for grain boundaries+ all MP. Is there a way access it via python in a workflow. So that data can be used to train SevenNet ( GNN+SO3) model.
There is MVRL website that takes down to MP but it goes nowhere to inform where it is located.
Thanks for any information on this issue.
Regards,
A
The easiest way is by installing our python client mp_api
. See the documentation for it here. For example, if you want all of the grain boundary data in MP, it’s a simple python script:
from mp_api.client import MPRester
with MPRester() as mpr:
grain_bdy = mpr.materials.grain_boundaries.search()
Also note that for large data downloads, you should cache it locally (our data schemas are currently defined around JSON).
Thanks for the information.
So with new pymatgen, when i run the above code it gives this error “ModuleNotFoundError: No module named ‘pymatgen.analysis.gb’”
Is it compatible with older version?
Probably not - can you pip install --upgrade pymatgen
?
I did the upgrade to the latest version but still it says module not find. I saw on GitHub in src/pymatgen/analysis there is no gb folder.
Sorry for the slow response. There’s a small problem with our data because of the change in pymatgen packages. You can still access this data by doing this:
with MPRester(monty_decode=False,use_document_model=False) as mpr:
grain_bdy = mpr.materials.grain_boundaries.search()
In the meantime, I’ll look into fixes for this
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Hey @Asif-Iqbal-Bhatti the monty issues should be fixed now thanks to @tsmathis! You can run:
with MPRester() as mpr:
grain_bdy = mpr.materials.grain_boundaries.search()
to download all entries in the grain boundaries database. No client updates needed.
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Indeed, thank you for the effort.