AiiDA-pymatgen interface

[Michele Visciarelli]

Dear all, 

I'm trying to use the data I generated with AiiDA in conjunction with pymatgen, in particular with its interface with the Materials Project (MP) database. 

Specifically, I'm trying to use the data I generated to calculate phase diagrams. The easiest way, with pymatgen, is to use the MPRester, get all the entries needed from the MP database, generate a phase diagram with the PhaseDiagram function, and extract some other information, such as the energy above hull, with the PDAnalyzer function. If you want to add another calculation you have produced, it's possible to convert the output of a VASP run to an MP entry (since all MP database entries are generated through VASP calculations), in order to update the phase diagram. If I'm not mistaken, this pymatgen "converting" feature is not possible with a QuantumESPRESSO standard run, due to many reasons. 

I've read the AiiDA docs, and found that there's some kind of converter between pymatgen Molecule/Structure and AiiDA structures. Is there some other kind of "data converter" in order to produce phase diagrams via pymatgen? I'm aware you cannot of course compare total energies between two different codes, but maybe it has been implemented some sort of "entry compatibility" between AiiDA and MP database entries, in order to use the tools already present in pymatgen...

Thanks in advance!

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Michele Visciarelli

KTH Royal Institute of Technology
School of Engineering Sciences (SCI)
Electrum, level 4, Kistagången 16, 16440, Kista, Sweden
email: mvis...@kth.se

[Giovanni Pizzi]

Dear Michele,

Thanks for your interesting question.

At the moment, the only converter is between Molecules/Structures of pymatgen and AiiDA structures. 

Moreover, some parsers (e.g. for NWChem) from pymatgen has been used within a AiiDA calculation plugin.

However, there is no data converter specific to phase diagrams (at least that I am aware of). 

On the AiiDA side, I don’t see a major problem in implementing this. However, I’m not aware of the internals of the MP tool to generate phase diagrams, and of the needs it has. Maybe you can ask at the pymatgen forum if they would be interested in importing data from AiiDA, or have suggestions on what/which format they need? 

Best,

Giovanni

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Giovanni Pizzi
Theory and Simulation of Materials and MARVEL, EPFL
http://people.epfl.ch/giovanni.pizzi
http://nccr-marvel.ch/en/people/profile/giovanni-pizzi

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