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 | P21/c (14) | 8.722 | 11.037 | 8.301 | 90.00 | 115.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.640 | 11.371 | 8.583 | 90.00 | 114.42 | 90.00 | -465.080 eV | 3.28% | Download CIF |
| MACE-OFF | P21/c (14) | 8.821 | 10.266 | 8.449 | 90.00 | 117.33 | 90.00 | -53714.976 kJ/mol | 1.78% | Download CIF |
| UMA Best | P21/c (14) | 8.726 | 11.038 | 8.306 | 90.00 | 115.95 | 90.00 | -464.477 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.867 | 11.368 | 8.332 | 90.00 | 114.32 | 90.00 | -465.044 eV | 2.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.242 | 11.186 | 8.044 | 90.00 | 113.52 | 90.00 | -53714.573 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.556 | 10.873 | 8.547 | 90.00 | 117.79 | 90.00 | -464.176 eV | 1.23% | 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.