Issues

• Release request: aimnet 0.2.0 on PyPI still silently truncates neighbor lists (fixed in #127)

  isayevlab/aimnetcentral#147 · Filter by author jinzomotsu opened on Oct 23, 2026
  2

• Batched (vmap) Hessian is not bitwise reproducible on CUDA even with deterministic kernels

  isayevlab/aimnetcentral#143 · Filter by author isayev opened on Oct 14, 2026

• deterministic=True does not cover the packed (sparse neighbor-list) path; two runs of the same optimization diverge by kcal/mol

  isayevlab/aimnetcentral#140 · Filter by author isayev opened on Oct 9, 2026
  1

• AIMNet2 has a spurious low-energy basin where two geminal hydrogens coalesce (H–H → 0 Å), behind a ~90 kcal/mol barrier at 0.75 Å

  isayevlab/aimnetcentral#139 · Filter by author isayev opened on Oct 9, 2026

• Build mode-1 neighbor lists in the training loader for stress

  isayevlab/aimnetcentral#138 · Filter by author isayev opened on Oct 9, 2026

• Embedded tabulated DFT-D3 contributes no second derivative and no cell gradient

  isayevlab/aimnetcentral#132 · Filter by author isayev opened on Sep 13, 2026