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) | 5.542 | 11.586 | 23.806 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.505 | 11.187 | 24.184 | 90.00 | 90.00 | 90.00 | -1099.072 eV | 0.95% | Download CIF |
| MACE-OFF | P212121 (19) | 5.447 | 11.554 | 23.655 | 90.00 | 90.00 | 90.00 | -136273.528 kJ/mol | 0.44% | Download CIF |
| UMA Best | P212121 (19) | 5.570 | 11.611 | 23.997 | 90.00 | 90.00 | 90.00 | -1096.534 eV | 0.25% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.535 | 11.151 | 24.182 | 90.00 | 90.00 | 90.00 | -1099.069 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.474 | 11.491 | 23.280 | 90.00 | 90.00 | 90.00 | -136273.560 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.669 | 11.636 | 23.636 | 90.00 | 90.00 | 90.00 | -1096.410 eV | 0.57% | 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.