HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | Pbcn (60) | 15.686 | 13.471 | 11.431 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 15.603 | 13.455 | 11.384 | 90.00 | 90.00 | 90.00 | -1642.402 eV | 0.18% | Download CIF |
| MACE-OFF | Pbcn (60) | 15.744 | 13.256 | 10.904 | 90.00 | 90.00 | 90.00 | -198047.368 kJ/mol | 1.10% | Download CIF |
| UMA Best | Pbcn (60) | 15.699 | 13.373 | 11.426 | 90.00 | 90.00 | 90.00 | -1636.650 eV | 0.14% | Download CIF |
| GAFF+MACE | Pbcn (60) | 15.581 | 13.525 | 11.251 | 90.00 | 90.00 | 90.00 | -1642.408 eV | 0.44% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 16.022 | 13.418 | 10.807 | 90.00 | 90.00 | 90.00 | -198047.284 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | Pbcn (60) | 15.952 | 13.359 | 11.229 | 90.00 | 90.00 | 90.00 | -1636.615 eV | 0.72% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.