Expanding the atomic embedding to work with transition metals

[nhadler]

Hi. I'm interested in applying DetaNet (and EnviroDetaNet) for scalar predictions for structures involving transition metal complexes. From looking through your source code, it looks like the only necessary modifications would be setting the correct max_atomic_number and expanding the electronic configuration reference in your embedding module get_elec_feature.

Do you mind elaborating on how I should go about doing this? I'm a little confused on exactly how the electron configuration in being written in the get_elec_feature module.

Thanks!

[yxnyu]

Thanks for your interest. I will give more example and illustration in the Github after my vacation. Maybe after 9.18.

The EnviroDetaNet use max_atomic_number is 35 while DetaNet just use the 9. But it is the same in the re-training process.

Thanks,

Yuzhi

Nicholas Hadler @.***>于2024年9月9日 周一13:46写道：

Hi. I'm interested in applying DetaNet (and EnviroDetaNet) for scalar predictions for structures involving transition metal complexes. From looking through your source code, it looks like the only necessary modifications would be setting the correct max_atomic_number and expanding the electronic configuration reference in your embedding module get_elec_feature.

Do you mind elaborating on how I should go about doing this? I'm a little confused on exactly how the electron configuration in being written in the get_elec_feature module.

Thanks!

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