Issues

• Create subsets of Season 1 Industry Benchmarking dataset

  openforcefield/yammbs#264 · Filter by author mattwthompson opened on Jun 15, 2026
  

• Conflict with supported Rich versions

  openforcefield/yammbs#256 · Filter by author mattwthompson opened on May 15, 2026

• Look into OpenMM 8.5 differences

  dependencies
  openforcefield/yammbs#255 · Filter by author mattwthompson opened on May 13, 2026
  

• Support MLPs

  openforcefield/yammbs#247 · Filter by author mattwthompson opened on Apr 13, 2026
  7

  

• Fix deadlock

  openforcefield/yammbs#236 · Filter by author mattwthompson opened on Mar 2, 2026
  5

• Look into RDKit vs OpenEye differences

  openforcefield/yammbs#234 · Filter by author mattwthompson opened on Feb 27, 2026

• Improve minimisation performance by avoiding re-creating interchanges

  openforcefield/yammbs#228 · Filter by author fjclark opened on Feb 13, 2026
  4

• Plan the implementation

  Task

  openforcefield/yammbs#227 · Filter by author jameseastwood opened on Feb 9, 2026
  

• Cannot call MoleculeStore.get_metrics on a database that already has MM-optimized conformers

  bug
  openforcefield/yammbs#225 · Filter by author mattwthompson opened on Feb 6, 2026
  

• Support 2D Torsion Scans

  enhancement
  openforcefield/yammbs#223 · Filter by author fjclark opened on Jan 30, 2026

• Add Jupyter summary table to optimization submodule

  openforcefield/yammbs#222 · Filter by author mattwthompson opened on Jan 29, 2026
  

• [Feat] Add direct MM vs QM comparisons

  openforcefield/yammbs#190 · Filter by author lilyminium opened on Nov 17, 2025

• Averaging RMSDs/RMSEs in torsion scans

  openforcefield/yammbs#186 · Filter by author mattwthompson opened on Nov 11, 2025 · 0.3.0
  4

  

• Document how to make a MoleculeStore from existing QM data

  openforcefield/yammbs#176 · Filter by author mattwthompson opened on Oct 27, 2025
  3

  

• "all-to-all" ddE computation

  openforcefield/yammbs#171 · Filter by author lilyminium opened on Oct 10, 2025 · 0.3.0

• ICRMSD/Outlier detection

  openforcefield/yammbs#146 · Filter by author j-wags opened on Jun 1, 2025

• Include hydrogens in RMSD calculations?

  openforcefield/yammbs#141 · Filter by author mattwthompson opened on May 16, 2025 · 0.3.0
  

• Use GeomeTRIC for geometry optimization?

  openforcefield/yammbs#133 · Filter by author j-wags opened on Apr 17, 2025
  4

• Feature request: add methods to get by QCArchive ID?

  openforcefield/yammbs#132 · Filter by author lilyminium opened on Apr 17, 2025
  1

• Feature request: delete records/molecules

  openforcefield/yammbs#125 · Filter by author lilyminium opened on Apr 14, 2025

• Add method for bulk record creation that skips safety checks (and uses add_all?)

  openforcefield/yammbs#115 · Filter by author lilyminium opened on Apr 9, 2025
  3

  

• Add example comparing internal coordinate RMSDs by SMARTS pattern

  openforcefield/yammbs#108 · Filter by author mattwthompson opened on Apr 1, 2025
  

• Align QM and MM conformers before visualization

  openforcefield/yammbs#107 · Filter by author mattwthompson opened on Apr 1, 2025
  

• Join databases of benchmarking results

  openforcefield/yammbs#104 · Filter by author mattwthompson opened on Mar 26, 2025
  1

  

• Store atom indices in ICRMSD dataframes

  openforcefield/yammbs#103 · Filter by author mattwthompson opened on Mar 24, 2025
  1