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) | 8.374 | 11.769 | 17.249 | 90.00 | 115.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.693 | 12.707 | 16.671 | 90.00 | 116.94 | 90.00 | -1016.625 eV | 3.35% | Download CIF |
| MACE-OFF | P21/c (14) | 8.260 | 11.534 | 16.880 | 90.00 | 116.31 | 90.00 | -124366.498 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 8.370 | 11.743 | 17.150 | 90.00 | 116.21 | 90.00 | -1014.325 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.201 | 11.214 | 17.249 | 90.00 | 111.87 | 90.00 | -1016.143 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.293 | 10.796 | 17.267 | 90.00 | 113.78 | 90.00 | -124366.469 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.489 | 10.957 | 17.556 | 90.00 | 114.30 | 90.00 | -1014.206 eV | 1.81% | 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.