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) | 8.772 | 12.645 | 16.638 | 90.00 | 113.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.736 | 12.403 | 16.320 | 90.00 | 115.60 | 90.00 | -1052.549 eV | 0.91% | Download CIF |
| MACE-OFF | P21/c (14) | 8.838 | 12.221 | 16.627 | 90.00 | 114.03 | 90.00 | -164643.026 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21/c (14) | 8.789 | 12.726 | 16.795 | 90.00 | 113.25 | 90.00 | -1046.546 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.730 | 12.476 | 16.282 | 90.00 | 116.32 | 90.00 | -1052.577 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.688 | 12.695 | 16.814 | 90.00 | 120.82 | 90.00 | -164643.283 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.298 | 13.523 | 16.802 | 90.00 | 115.67 | 90.00 | -1046.227 eV | 2.44% | 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.