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) | 7.168 | 14.586 | 21.276 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.132 | 14.176 | 20.806 | 90.00 | 90.00 | 90.00 | -1420.983 eV | 0.92% | Download CIF |
| MACE-OFF | P212121 (19) | 7.063 | 14.461 | 21.166 | 90.00 | 90.00 | 90.00 | -182422.635 kJ/mol | 0.47% | Download CIF |
| UMA Best | P212121 (19) | 7.094 | 14.590 | 21.318 | 90.00 | 90.00 | 90.00 | -1411.470 eV | 0.21% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.249 | 14.148 | 20.806 | 90.00 | 90.00 | 90.00 | -1420.730 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.249 | 14.207 | 21.022 | 90.00 | 90.00 | 90.00 | -182422.516 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.287 | 14.280 | 21.135 | 90.00 | 90.00 | 90.00 | -1411.340 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.