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Switch from m3gnet
to matgl
.
#9
Comments
m3gnet
to matgl
.
Thank you for your suggestion. I have conducted an internal test on SLICES with matgl, and it turned out to be around 10x slower than the CHGNet implementation in https://github.com/CederGroupHub/chgnet/tree/main/chgnet when running the benchmark of MP20, which is pretty weird. |
Do you think it is possible to integrate SLICES encoding and decoding in pymatgen, similar to the SMILES encoding and decoding functions in RDKIT? |
Matgl is still under active development. Perhaps you should commit a issue to discuss this problem with the developers in-depth to identify the bottleneck.
To be frank, I've no idea. But I also think that this is a wonderful idea and should be discussed with the pymatgen's core developer team. |
Thanks a lot. I will commit a issue to discuss this problem with the developers. |
M3gnet
is used by this package currently, but as noted here:So, it seems that we should use
matgl
instead.Regards,
Zhao
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