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) | 5.461 | 17.508 | 18.562 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.932 | 17.391 | 18.672 | 90.00 | 90.00 | 90.00 | -1165.135 eV | 1.83% | Download CIF |
| MACE-OFF | P212121 (19) | 5.249 | 17.013 | 18.128 | 90.00 | 90.00 | 90.00 | -125017.082 kJ/mol | 1.51% | Download CIF |
| UMA Best | P212121 (19) | 5.354 | 17.458 | 18.517 | 90.00 | 90.00 | 90.00 | -1160.531 eV | 0.41% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.935 | 17.469 | 18.529 | 90.00 | 90.00 | 90.00 | -1165.120 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.212 | 16.626 | 18.358 | 90.00 | 90.00 | 90.00 | -125017.215 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.264 | 17.533 | 18.483 | 90.00 | 90.00 | 90.00 | -1160.485 eV | 0.70% | 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.