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RGB Lab @ MIT

@rgblabmit.bsky.social

Official Twitter for the Gómez-Bombarelli group at MIT DMSE | We use atomistic simulations and ML for accelerated materials design | Managed by group members. gomezbombarelli.mit.edu

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RGB Lab @ MIT @rgblabmit.bsky.social · 25/02/2025

We also find that previously-parameterized classical potentials model two separate anion polarization states that drastically influence resulting lithium solvation and transference.

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RGB Lab @ MIT @rgblabmit.bsky.social · 25/02/2025

We introduce a low-data ML framework to predict classical interatomic potentials, showing strong agreement with experimental findings and DFT polymer backbone energy barriers. We use orders of magnitude less DFT training. All thanks to chemistry-informed symmetry and charge regularization terms.

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RGB Lab @ MIT @rgblabmit.bsky.social · 25/02/2025

Our work on "End-To-End Learning of Classical Interatomic Potentials for Benchmarking Anion Polarization Effects in Lithium Polymer Electrolytes" is out now in Chemistry of Materials! pubs.acs.org/doi/10.1021/...

pubs.acs.org

End-To-End Learning of Classical Interatomic Potentials for Benchmarking Anion Polarization Effects in Lithium Polymer Electrolytes

Solid polymer electrolytes are an exciting solution for safe and stable solid lithium electrode battery systems but are hindered by low ionic conductivity and low lithium transference. All-atom molecu...

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RGB Lab @ MIT @rgblabmit.bsky.social · 22/01/2025

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