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) | 7.012 | 8.853 | 12.773 | 82.61 | 78.41 | 88.35 | - | - | Download CIF |
| MACE | P-1 (2) | 7.128 | 8.860 | 12.553 | 81.95 | 78.48 | 89.05 | -506.825 eV | 0.71% | Download CIF |
| MACE-OFF | P-1 (2) | 6.856 | 8.622 | 12.328 | 82.07 | 79.17 | 88.65 | -53181.605 kJ/mol | 1.54% | Download CIF |
| UMA Best | P-1 (2) | 7.015 | 8.862 | 12.784 | 82.55 | 78.39 | 88.33 | -504.492 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.312 | 8.732 | 12.170 | 97.83 | 101.05 | 90.22 | -506.813 eV | 5.41% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.862 | 8.594 | 12.528 | 81.23 | 77.17 | 89.52 | -53181.566 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.003 | 8.743 | 12.728 | 82.05 | 76.95 | 89.03 | -504.491 eV | 0.54% | 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.