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) | 4.867 | 9.410 | 38.248 | 90.00 | 91.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.819 | 9.340 | 38.279 | 90.00 | 92.84 | 90.00 | -1166.959 eV | 0.43% | Download CIF |
| MACE-OFF | P21/c (14) | 4.830 | 9.289 | 37.277 | 90.00 | 90.35 | 90.00 | -132874.072 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 4.882 | 9.428 | 38.391 | 90.00 | 91.55 | 90.00 | -1165.559 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.797 | 9.286 | 38.869 | 90.00 | 93.43 | 90.00 | -1166.976 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.845 | 9.294 | 37.149 | 90.00 | 90.06 | 90.00 | -132874.078 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.921 | 9.462 | 38.650 | 90.00 | 91.96 | 90.00 | -1165.573 eV | 0.50% | 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.