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) | 8.537 | 8.883 | 19.604 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.291 | 8.447 | 19.500 | 90.00 | 90.00 | 90.00 | -964.214 eV | 1.39% | Download CIF |
| MACE-OFF | P212121 (19) | 8.377 | 8.743 | 18.803 | 90.00 | 90.00 | 90.00 | -102236.019 kJ/mol | 1.26% | Download CIF |
| UMA Best | P212121 (19) | 8.513 | 8.888 | 19.296 | 90.00 | 90.00 | 90.00 | -958.703 eV | 0.32% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.147 | 8.541 | 19.574 | 90.00 | 90.00 | 90.00 | -964.219 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.186 | 8.919 | 18.686 | 90.00 | 90.00 | 90.00 | -102235.935 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.253 | 9.073 | 19.150 | 90.00 | 90.00 | 90.00 | -958.601 eV | 1.30% | 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.