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) | 12.608 | 5.650 | 12.102 | 90.00 | 110.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.809 | 5.904 | 12.392 | 90.00 | 110.09 | 90.00 | -534.533 eV | 1.46% | Download CIF |
| MACE-OFF | P21/c (14) | 12.627 | 5.648 | 11.780 | 90.00 | 111.26 | 90.00 | -85928.405 kJ/mol | 0.53% | Download CIF |
| UMA Best | P21/c (14) | 12.722 | 5.711 | 12.227 | 90.00 | 110.55 | 90.00 | -534.202 eV | 0.51% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.817 | 5.905 | 12.392 | 90.00 | 110.12 | 90.00 | -534.533 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.196 | 4.718 | 12.945 | 90.00 | 98.68 | 90.00 | -85928.394 kJ/mol | 5.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.150 | 5.214 | 12.979 | 90.00 | 105.36 | 90.00 | -534.141 eV | 3.70% | 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.