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 (4) | 5.850 | 11.322 | 24.444 | 90.00 | 90.07 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.763 | 10.617 | 24.461 | 90.00 | 91.11 | 90.00 | -1104.665 eV | 1.39% | Download CIF |
| MACE-OFF | P21 (4) | 5.802 | 11.107 | 24.014 | 90.00 | 90.39 | 90.00 | -116456.450 kJ/mol | 0.78% | Download CIF |
| UMA Best | P21 (4) | 5.852 | 11.325 | 24.456 | 90.00 | 90.07 | 90.00 | -1102.507 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 5.672 | 11.072 | 24.293 | 90.00 | 90.03 | 90.00 | -1104.276 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.705 | 11.387 | 24.067 | 90.00 | 90.95 | 90.00 | -116456.204 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21 (4) | 5.755 | 11.537 | 24.403 | 90.00 | 91.39 | 90.00 | -1102.228 eV | 0.74% | 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.