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) | 6.813 | 14.928 | 16.487 | 87.75 | 78.96 | 79.27 | - | - | Download CIF |
| MACE | P-1 (2) | 6.696 | 14.725 | 16.364 | 87.07 | 78.56 | 79.36 | -1069.600 eV | 0.75% | Download CIF |
| MACE-OFF | P-1 (2) | 6.672 | 14.666 | 16.227 | 88.43 | 78.53 | 79.80 | -117578.492 kJ/mol | 1.05% | Download CIF |
| UMA Best | P-1 (2) | 6.817 | 14.934 | 16.500 | 87.73 | 78.94 | 79.27 | -1065.849 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.829 | 14.804 | 16.042 | 85.55 | 77.83 | 78.79 | -1069.561 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.884 | 14.726 | 15.710 | 90.60 | 101.39 | 100.97 | -117578.478 kJ/mol | 5.53% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.928 | 14.945 | 16.344 | 85.97 | 78.08 | 78.57 | -1065.834 eV | 0.75% | 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.