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) | 5.593 | 11.999 | 23.009 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.258 | 12.421 | 22.448 | 90.00 | 90.00 | 90.00 | -1013.782 eV | 1.99% | Download CIF |
| MACE-OFF | P212121 (19) | 5.407 | 11.880 | 22.724 | 90.00 | 90.00 | 90.00 | -106364.540 kJ/mol | 0.92% | Download CIF |
| UMA Best | P212121 (19) | 5.594 | 12.003 | 23.019 | 90.00 | 90.00 | 90.00 | -1009.586 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.154 | 12.643 | 22.490 | 90.00 | 90.00 | 90.00 | -1013.806 eV | 2.58% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.395 | 11.937 | 22.676 | 90.00 | 90.00 | 90.00 | -106364.534 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.487 | 12.034 | 22.852 | 90.00 | 90.00 | 90.00 | -1009.596 eV | 0.48% | 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.