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 | P21/c (14) | 14.622 | 11.104 | 9.226 | 90.00 | 107.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.785 | 10.381 | 8.729 | 90.00 | 108.15 | 90.00 | -896.215 eV | 2.97% | Download CIF |
| MACE-OFF | P21/c (14) | 14.330 | 11.065 | 8.783 | 90.00 | 106.12 | 90.00 | -117811.227 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 14.592 | 11.065 | 9.081 | 90.00 | 107.37 | 90.00 | -889.263 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.506 | 10.881 | 8.516 | 90.00 | 107.67 | 90.00 | -896.143 eV | 2.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.291 | 11.144 | 8.711 | 90.00 | 105.99 | 90.00 | -117811.228 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.499 | 11.228 | 8.930 | 90.00 | 106.92 | 90.00 | -889.313 eV | 0.94% | 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.