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) | 5.935 | 14.539 | 18.242 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.740 | 14.305 | 17.627 | 90.00 | 90.00 | 90.00 | -1046.422 eV | 1.38% | Download CIF |
| MACE-OFF | P212121 (19) | 5.711 | 14.107 | 17.795 | 90.00 | 90.00 | 90.00 | -106497.688 kJ/mol | 1.53% | Download CIF |
| UMA Best | P212121 (19) | 5.848 | 14.482 | 18.130 | 90.00 | 90.00 | 90.00 | -1042.090 eV | 0.41% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.712 | 14.303 | 17.546 | 90.00 | 90.00 | 90.00 | -1046.425 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.728 | 14.063 | 17.916 | 90.00 | 90.00 | 90.00 | -106497.688 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.862 | 14.209 | 18.223 | 90.00 | 90.00 | 90.00 | -1042.091 eV | 0.60% | 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.