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 | P21/c (14) | 10.850 | 12.187 | 18.249 | 90.00 | 106.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.941 | 11.537 | 17.626 | 90.00 | 99.97 | 90.00 | -1409.732 eV | 2.18% | Download CIF |
| MACE-OFF | P21/c (14) | 10.802 | 11.555 | 17.920 | 90.00 | 102.88 | 90.00 | -217148.349 kJ/mol | 1.55% | Download CIF |
| UMA Best | P21/c (14) | 10.909 | 12.275 | 18.346 | 90.00 | 105.70 | 90.00 | -1405.908 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.364 | 12.491 | 16.157 | 90.00 | 101.40 | 90.00 | -1409.593 eV | 11.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.484 | 12.046 | 17.876 | 90.00 | 104.76 | 90.00 | -217147.613 kJ/mol | 8.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.447 | 13.195 | 17.366 | 90.00 | 102.02 | 90.00 | -1405.288 eV | 10.88% | 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.