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) | 8.808 | 12.065 | 18.472 | 90.00 | 114.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.393 | 12.032 | 18.438 | 90.00 | 118.84 | 90.00 | -1183.298 eV | 1.59% | Download CIF |
| MACE-OFF | P21/c (14) | 8.662 | 12.056 | 17.616 | 90.00 | 113.99 | 90.00 | -164336.843 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 8.847 | 12.100 | 18.536 | 90.00 | 114.46 | 90.00 | -1178.628 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.694 | 9.227 | 19.780 | 90.00 | 128.35 | 90.00 | -1180.751 eV | 13.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.044 | 10.840 | 17.233 | 90.00 | 129.73 | 90.00 | -164335.070 kJ/mol | 10.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.930 | 11.092 | 18.130 | 90.00 | 124.63 | 90.00 | -1176.435 eV | 8.50% | 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.