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) | 9.517 | 10.061 | 14.103 | 77.43 | 77.18 | 79.48 | - | - | Download CIF |
| MACE | P-1 (2) | 9.733 | 9.849 | 14.531 | 76.38 | 75.50 | 78.34 | -884.840 eV | 1.59% | Download CIF |
| MACE-OFF | P-1 (2) | 9.413 | 9.966 | 13.748 | 78.25 | 76.19 | 79.12 | -96941.576 kJ/mol | 0.96% | Download CIF |
| UMA Best | P-1 (2) | 9.539 | 10.091 | 14.140 | 77.48 | 77.11 | 79.45 | -881.929 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.922 | 9.998 | 13.992 | 77.45 | 75.99 | 77.31 | -884.672 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.558 | 10.138 | 13.370 | 79.46 | 75.48 | 77.22 | -96941.581 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.796 | 10.316 | 13.530 | 78.97 | 76.13 | 77.35 | -881.897 eV | 2.02% | 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.