IL-MLIP-Benchmark: Ionic Liquid Machine-Learned Interatomic Potential Benchmark
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资源简介：
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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Zenodo创建时间：
2026-08-19
