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Published August 19, 2026 | Version v1.6.0
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IL-MLIP-Benchmark: Ionic Liquid Machine-Learned Interatomic Potential Benchmark

Authors/Creators

  • 1. Hunan Institute of Engineering

Description

First benchmark dataset of ionic liquid (IL) cation-anion pairs for MLIPs (435 conformations, 8 ILs, B3LYP/STO-3G). v1.6.0 adds: seed-extension statistics (equivariance gap robust across 3 seeds), strengthened results (force prediction, NequIP cross-architecture, PAC theory). Companion to: Equivariance as a Substitutable Resource (JCIM submitted).

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lc_equivariance_data.zip

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