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After wrestling with Mattergen finetuning for longer than I would've liked to, I pivoted back to simple property conditioned generation on Zn-Mg-H systems per 's recommendation.
Each generated system was evaluated with this simple CHGNet script to understand high level system properties:
Provided below are the results of the script for 3 notable systems and their .cifs
I passed these cifs along to Matt from Newfoundmaterials and he mentioned the following paper as a potentially interesting resource to investigate that centers around high pressure synthesis of Manganese Hydrides: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.100.224102, as well as: https://academic.oup.com/nsr/article/11/7/nwad307/7462326, that investigates ternary hydrides and their applicability as superconductors.
In the hand-off I did mention that I was skeptical of the 'stability' of these systems despite having included an 'energy_above_hull' boundary in the property sampling job. Matt echoed this sentiment but had his own MLIP up and ready:
I just ran gen_6.cif through a relaxation with the eqV2_dens_31M model, and actually, the e_hull seems to be around +0.107 eV/atom, which is far lower than I would have expected.
Next up is looping in more property evals around magnetic anisotropy and Curie temperature prediction:
In this post I'll share some of the work I've been doing on a Curie temperature prediction model. I finally found a decent dataset to work with. More on that here: