@matthiaskellner.bsky.social on Bluesky

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Matthias Kellner

matthiaskellner.bsky.social

did:plc:utookwkettdoqxde7x2t44wr

We're introducing ShiftML3, a new ShiftML model for chemical shielding predictions in organic solids. * ShiftML3 predicts full chemical shielding tensors * DFT accuracy for 1H, 13C, and 15N * ASE integration * GPU integration Code: https://github.com/lab-cosmo/ShiftML Install from Pypi: pip install shiftml

2025-08-25T08:53:31.903Z