When Force Variance Fails: Diagnosing False Negatives in Active Learning for Interatomic Potentials
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This repository contains the replication data, MACE interatomic potential models, ab initio molecular dynamics (AIMD) trajectory, and Python scripts used for evaluating the Uncertainty Bottleneck Index (UBI) and latent representation variance as described in the associated manuscript submitted to JCTC. The data will be made fully open-access upon publication.
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Zenodo创建时间：
2026-06-15
