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) | 7.645 | 10.236 | 13.101 | 80.69 | 80.27 | 69.66 | - | - | Download CIF |
| MACE | P-1 (2) | 7.573 | 10.114 | 12.783 | 80.04 | 80.44 | 69.49 | -616.624 eV | 0.85% | Download CIF |
| MACE-OFF | P-1 (2) | 7.514 | 10.171 | 12.868 | 80.26 | 79.92 | 70.57 | -78756.322 kJ/mol | 0.85% | Download CIF |
| UMA Best | P-1 (2) | 7.649 | 10.247 | 13.109 | 80.66 | 80.28 | 69.69 | -614.135 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.715 | 9.741 | 12.747 | 80.45 | 81.94 | 71.01 | -616.667 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.475 | 10.208 | 12.784 | 80.22 | 79.88 | 70.89 | -78756.325 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.633 | 10.169 | 13.235 | 80.44 | 81.12 | 70.74 | -614.010 eV | 0.51% | 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.