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) | 7.451 | 8.915 | 11.249 | 90.00 | 93.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.363 | 8.919 | 11.109 | 90.00 | 94.69 | 90.00 | -499.417 eV | 0.53% | Download CIF |
| MACE-OFF | P21/c (14) | 8.014 | 8.780 | 10.101 | 90.00 | 91.31 | 90.00 | -72264.712 kJ/mol | 3.41% | Download CIF |
| UMA Best | P21/c (14) | 7.521 | 8.987 | 11.287 | 90.00 | 93.38 | 90.00 | -497.399 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.136 | 8.969 | 11.388 | 90.00 | 96.39 | 90.00 | -499.423 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.867 | 8.840 | 10.249 | 90.00 | 90.51 | 90.00 | -72264.690 kJ/mol | 2.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.305 | 8.969 | 11.037 | 90.00 | 92.34 | 90.00 | -497.391 eV | 0.85% | 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.