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 | P-1 (2) | 9.603 | 11.800 | 11.965 | 86.08 | 80.22 | 70.22 | - | - | Download CIF |
| MACE | P-1 (2) | 9.555 | 11.215 | 11.492 | 90.36 | 108.65 | 103.02 | -766.924 eV | 7.64% | Download CIF |
| MACE-OFF | P-1 (2) | 9.481 | 11.594 | 11.731 | 87.46 | 79.27 | 69.31 | -82847.399 kJ/mol | 1.13% | Download CIF |
| UMA Best | P-1 (2) | 9.573 | 11.776 | 11.879 | 87.07 | 79.89 | 70.25 | -764.102 eV | 0.33% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.146 | 11.385 | 11.730 | 87.41 | 80.88 | 71.69 | -766.443 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.063 | 11.380 | 12.211 | 83.42 | 83.91 | 69.62 | -82847.191 kJ/mol | 2.52% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.182 | 11.537 | 12.245 | 83.25 | 83.98 | 70.42 | -763.857 eV | 2.12% | 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.