Add IONPI19 benchmark#225

Merged

ElliottKasoar merged 11 commits intoddmms:mainfrom

Feb 4, 2026

Commits on Jan 30, 2026

Add IONPI19 calculation script

Domantas Kuryla
authored and
ElliottKasoar
committed
Add IONPI19 analysis files

Domantas Kuryla
authored and
ElliottKasoar
committed
Remove redundant int() function

Domantas Kuryla
authored and
ElliottKasoar
committed
Add D3 calc

kuryla
authored and
ElliottKasoar
committed
ionpi19 app

joehart2001
authored and
ElliottKasoar
committed
fix labelling

joehart2001
authored and
ElliottKasoar
committed
just use MAE for metrics

joehart2001
authored and
ElliottKasoar
committed
Remove mlipx
ElliottKasoar
committed
Rename benchmark
ElliottKasoar
committed
Use kcal/mol
ElliottKasoar
committed

Commits on Feb 4, 2026

Merge branch 'main' into ionpi19
ElliottKasoar
authored