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MolSSI / QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).
https://molssi.github.io/QCEngine/
BSD 3-Clause "New" or "Revised" License
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Add AIMNET2 harness #443

Closed jthorton closed 2 months ago

jthorton commented 4 months ago

Description

This PR adds an interface to the new AIMNET2 models via a small utility package pyaimnet2 which allows access to the models via python.

Changelog description

Status

codecov[bot] commented 4 months ago

Codecov Report

Merging #443 (e0a53a0) into master (f5f6da3) will decrease coverage by 2.65%. The diff coverage is 94.80%.

Additional details and impacted files
loriab commented 3 months ago

Perhaps go ahead and rebase this to fix the conflicts. CI should pass now.

As an AI model, is this training-to-emulate the 3c, etc. methods? I'm checking that I understand why the dftd3/d4/gcp programs aren't dependencies.

jthorton commented 3 months ago

Thanks @loriab this should be ready to go now!

As an AI model, is this training-to-emulate the 3c, etc. methods? I'm checking that I understand why the dftd3/d4/gcp programs aren't dependencies.

Yes I think the b973c model is trained to the whole composite method energies whereas the wb97m-d3 model has a pytorch implementation of D3 which is part of the model.

jthorton commented 2 months ago

@loriab this should be good to go now, let me know if you spot anything else!

jthorton commented 2 months ago

Thanks @loriab !