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 | P212121 (19) | 8.944 | 9.715 | 13.802 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.943 | 9.837 | 13.539 | 90.00 | 90.00 | 90.00 | -826.120 eV | 0.53% | Download CIF |
| MACE-OFF | P212121 (19) | 8.772 | 9.623 | 13.781 | 90.00 | 90.00 | 90.00 | -113392.928 kJ/mol | 0.50% | Download CIF |
| UMA Best | P212121 (19) | 8.998 | 9.777 | 13.852 | 90.00 | 90.00 | 90.00 | -822.511 eV | 0.27% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.852 | 10.000 | 13.518 | 90.00 | 90.00 | 90.00 | -826.129 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.301 | 9.355 | 13.699 | 90.00 | 90.00 | 90.00 | -113392.757 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.362 | 9.572 | 13.768 | 90.00 | 90.00 | 90.00 | -822.429 eV | 1.06% | 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.