DPA3 v1 and v2 checkpoints

[janosh]

@iProzd i'm collecting model checkpoint URLs for Matbench Discovery but couldn't a download link for the models submitted in janosh/matbench-discovery#222. is there one you could point me at?

i saw #2249 and so looked here https://www.aissquare.com/models?page=1&type=models but nothing comes up for DPA3

[iProzd]

Hi @janosh , the model checkpoint download links for DPA3 (both v1 and v2) are available in the README:
DPA3-v1-OpenLAM: https://bohrium-api.dp.tech/ds-dl/dpa3openlam-74ng-v3.zip
DPA3-v1-MPtrj: https://bohrium-api.dp.tech/ds-dl/matbench-submit-DPA3mptraj-ictz-v2.zip

DPA3-v2-OpenLAM: https://figshare.com/files/52989059
DPA3-v2-MPtrj: https://figshare.com/files/52989056

Apologies for the confusion earlier – these links are currently only listed in the README. Please feel free to reach out if you encounter any other issues!

[janosh]

thanks @iProzd! 👍 follow up question: what graph construction radius did you use? and did you set a max neighbors cutoff?

based on the hyperparams section on Matbench Discovery i'm guessing it was e_rcut: 6.0? i can't find that parameters in the docs though so not exactly sure what it means.

[iProzd]

thanks @iProzd! 👍 follow up question: what graph construction radius did you use? and did you set a max neighbors cutoff?

based on the hyperparams section on Matbench Discovery i'm guessing it was e_rcut: 6.0? i can't find that parameters in the docs though so not exactly sure what it means.

Hi @janosh, yes the graph construction radius was set to e_rcut: 6.0 with a max neighbors of 120 (e_sel), which I apologize for not clarifying earlier in the README. These parameters are specified in the DPA-3 documentation here. Hope this helps.