Reproducibility Audit & Diagnostic Artifact Bundle for Out-of-Distribution Hessian Pathologies in HIP EquiformerV2 Checkpoints

Verification scripts, per-molecule evaluation CSVs (n=702 valid 3D PubChem conformers, n=8 flat-2D SDF errata conformers, n=100 HORM in-distribution structures, n=543 Tesla T4 CUDA GPU vs. CPU KD-tree evaluations, and n=141 PubChem Hessian cutoff sweep across r_H in {7.5, 10, 14, 20, 100} Å), checkpoint weight audits, and full --recompute verification logs for auditing out-of-distribution Hessian and force predictions in HIP EquiformerV2 checkpoints (hip_v3.ckpt, commit eb6740b1). Note: In accordance with checkpoint size and licensing guidelines, the original 182 MB hip_v3.ckpt weight file is not redistributed here and may be obtained from the upstream HIP repository.