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) | 15.889 | 8.464 | 6.868 | 90.00 | 96.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.792 | 8.530 | 6.370 | 90.00 | 94.87 | 90.00 | -587.749 eV | 1.56% | Download CIF |
| MACE-OFF | P21/c (14) | 15.286 | 8.636 | 6.707 | 90.00 | 96.63 | 90.00 | -86640.309 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21/c (14) | 15.848 | 8.492 | 6.864 | 90.00 | 96.02 | 90.00 | -587.065 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.729 | 8.159 | 7.027 | 90.00 | 94.15 | 90.00 | -587.314 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.543 | 8.149 | 7.115 | 90.00 | 93.66 | 90.00 | -86640.144 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.871 | 8.306 | 7.041 | 90.00 | 95.33 | 90.00 | -586.947 eV | 0.82% | 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.