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) | 11.989 | 14.160 | 15.295 | 107.44 | 106.54 | 107.47 | - | - | Download CIF |
| MACE | P-1 (2) | 11.759 | 13.928 | 15.249 | 107.53 | 106.44 | 106.28 | -1427.878 eV | 0.77% | Download CIF |
| MACE-OFF | P-1 (2) | 11.491 | 13.918 | 15.036 | 107.34 | 107.75 | 105.81 | -153132.848 kJ/mol | 1.53% | Download CIF |
| UMA Best | P-1 (2) | 11.855 | 14.102 | 15.262 | 107.37 | 106.67 | 106.89 | -1424.287 eV | 0.36% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.749 | 13.941 | 15.210 | 106.98 | 107.98 | 104.41 | -1427.490 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.546 | 13.807 | 14.982 | 106.62 | 109.03 | 103.68 | -153132.644 kJ/mol | 2.03% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.789 | 13.990 | 15.076 | 106.63 | 108.43 | 104.74 | -1424.120 eV | 1.22% | 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.