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) | 8.341 | 12.933 | 14.005 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.383 | 12.664 | 14.033 | 90.00 | 90.00 | 90.00 | -1056.500 eV | 0.46% | Download CIF |
| MACE-OFF | P212121 (19) | 8.346 | 12.752 | 14.052 | 90.00 | 90.00 | 90.00 | -118167.344 kJ/mol | 0.30% | Download CIF |
| UMA Best | P212121 (19) | 8.337 | 12.969 | 14.065 | 90.00 | 90.00 | 90.00 | -1051.886 eV | 0.13% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.711 | 12.102 | 13.947 | 90.00 | 90.00 | 90.00 | -1056.461 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.815 | 11.851 | 14.010 | 90.00 | 90.00 | 90.00 | -118167.448 kJ/mol | 2.35% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.571 | 12.622 | 13.943 | 90.00 | 90.00 | 90.00 | -1051.887 eV | 0.93% | 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.