Chemistry & ADMET · isayevlab
Neural network interatomic potential for fast and accurate molecular simulations, trained at the ωB97M-D3 level of theory.
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About this model
Neural network interatomic potential for fast and accurate molecular simulations, trained at the ωB97M-D3 level of theory. Served through the generic Modal runner, which pulls isayevlab/aimnet2-wb97m-d3 from the Hugging Face Hub and runs it as a other pipeline. Inputs and outputs were derived from the repository's declared pipeline tag rather than written by hand — check the model card before relying on a result.
Standardized I/O contract
Every model in the Hub speaks the same contract, which is what lets the Router and the agent call any of them without special-casing.
Inputs
Molecule (SMILES)
Outputs
Energy, maximum force and per-atom partial charges.
