RGB Lab @ MIT

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

25.02.2025 20:01 — 👍 0    🔁 0    💬 0    📌 0

A schematic of AutoBADDIE's workflow.

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.

25.02.2025 20:00 — 👍 0    🔁 0    💬 1    📌 0

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...

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/...

25.02.2025 19:59 — 👍 3    🔁 0    💬 1    📌 0

22.01.2025 15:31 — 👍 1    🔁 0    💬 0    📌 0