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) | 8.796 | 8.608 | 12.457 | 90.00 | 125.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.826 | 8.673 | 12.491 | 90.00 | 125.49 | 90.00 | -506.483 eV | 0.25% | Download CIF |
| MACE-OFF | P21/c (14) | 8.585 | 8.338 | 12.199 | 90.00 | 125.41 | 90.00 | -56142.775 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 8.793 | 8.611 | 12.435 | 90.00 | 125.53 | 90.00 | -506.022 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.692 | 8.640 | 12.557 | 90.00 | 122.84 | 90.00 | -506.365 eV | 0.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.534 | 8.351 | 12.204 | 90.00 | 122.41 | 90.00 | -56142.600 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.676 | 8.529 | 12.376 | 90.00 | 122.98 | 90.00 | -505.843 eV | 0.70% | 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.