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) | 8.327 | 8.327 | 8.754 | 64.80 | 64.80 | 69.98 | - | - | Download CIF |
| MACE | C2/c (15) | 13.531 | 9.931 | 9.231 | 90.00 | 129.72 | 90.00 | -450.522 eV | 24.73% | Download CIF |
| MACE-OFF | C2/c (15) | 13.919 | 10.191 | 8.945 | 90.00 | 124.21 | 90.00 | -96039.294 kJ/mol | 24.98% | Download CIF |
| UMA Best | P-1 (2) | 8.341 | 8.344 | 8.753 | 64.84 | 64.82 | 70.32 | -279.006 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.479 | 8.061 | 8.064 | 110.26 | 100.03 | 95.50 | -280.687 eV | 13.38% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.118 | 8.187 | 8.709 | 117.78 | 97.59 | 110.12 | -48200.971 kJ/mol | 12.44% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.319 | 8.340 | 8.796 | 64.28 | 65.16 | 70.91 | -278.824 eV | 0.29% | 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.