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One thing I noticed after Jiaxing ran the DFT relaxations for the 128 structures from the MCTS run was that 7 of the structures already had DFT relaxations. I checked the difference of eV/atom between the two runs (see table below). 1 structure had a difference of 220 meV/atom, 2 had > 20 meV/atom, and 4 had a difference < 2 meV/atom.
Jiaxing, can you double check the DFT settings?

Prashun's reply: If the starting structures are identical, then they should converge to within 1-2 meV/atom (assuming same DFT parameters are used). Could you add this list and question to the stability Gist? I find it hard to keep track through emails. I've informed Jiaxing where she can find the original calculations.
Question: How do we know that MCTS labeling of the decoration i.e., _1, _2, ... is the same as the decoration labeling by Shubham's script?

@prashungorai You're correct that there could be cases where the decoration labeling originally used by Shubham's script corresponds to a different elemental substitution than the decoration labeling used by my script. I double checked these 7 structures and in this case, they all have identical starting structures.

• we should restrict the clustering by composition type
• cluster those that don't match known prototypes to find potential new prototypes.
• if multiple calculations converge to the same prototype, keep the one with the lower energy?

@prashungorai, @pstjohn, While we're on the subject, I was thinking about a more informative decoration label to remove this potential confusion. Rather than a decoration index, we could directly list the elemental substitutions. For example for Zn4Ti1N4_sg62_icsd_095649_1, Ti replaces Ge, N replaces S, and Zn replaces Li. We could use the label Zn4Ti1N4_sg62_icsd_095649_N-S_Ti-Ge_Zn-Li (the substitution string could be sorted by battery element).

Once we agree on a nomenclature, I can go back and create the mappings for the battery dataset and update the MCTS action space to use the new labels.

https://gist.github.com/pstjohn/f3dcd91b3717e20bce5f00885f274f18

There are three composition types without any DFT relaxations: _1_1_1, _1_1_1_1, and _1_1_2_2_2.

@prashungorai Can you copy over the rest of the DFT relaxations to our shared /projects/rlmolecule space? Or maybe Shubham's location here: /projects/rlmolecule/shubham/file_transfer/decorations/relaxed/battery_hypotheticals