I’m trying to mine σ/μ TCP phases from Materials Project / OQMD. OQMD OPTIMADE doesn’t support space_group_number and even _oqmd_spacegroup CONTAINS fails. What’s the standard way people do TCP screening at scale? Is it “download candidates by nsites/chemistry → structure-match to prototypes with pymatgen”?
For MP data, I would recommend using our python api client directly rather than using the optimade API endpoint. That will allow for direct space group querying against the summary collection
@Sachin_R, are you asking about querying OQMD using their OPTIMADE endpoint?
If so you should consult OQMD’s docs or reach out to their developers.
Thank you. I will do that!
Yes, mainly I was screening for the TCP (kinda intermetallic phases). There were few structures in MP, few in OQMD, few in MPDS, so inorder to collect all of the data at once querying different DB’s at once, I thought using OPTIMADE as it unifies all of the DB’s. But, yes, I will reach OQMD’s devs if necessary, thank you!