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) | 5.647 | 14.159 | 10.975 | 90.00 | 104.15 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.593 | 13.477 | 10.888 | 90.00 | 102.49 | 90.00 | -602.574 eV | 1.25% | Download CIF |
| MACE-OFF | P21 (4) | 5.554 | 13.981 | 10.875 | 90.00 | 104.29 | 90.00 | -65659.310 kJ/mol | 0.65% | Download CIF |
| UMA Best | P21 (4) | 5.649 | 14.164 | 10.981 | 90.00 | 104.13 | 90.00 | -599.080 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 5.611 | 13.378 | 10.920 | 90.00 | 101.53 | 90.00 | -602.587 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.569 | 13.965 | 10.781 | 90.00 | 104.71 | 90.00 | -65659.315 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P21 (4) | 5.628 | 14.479 | 10.600 | 90.00 | 102.40 | 90.00 | -599.029 eV | 1.17% | 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.