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) | 11.481 | 6.628 | 12.722 | 90.00 | 110.43 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 11.481 | 6.628 | 12.722 | 90.00 | 110.43 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 11.280 | 6.647 | 12.161 | 90.00 | 108.56 | 90.00 | -111707.153 kJ/mol | 1.25% | Download CIF |
| UMA | P21/c (14) | 11.640 | 6.762 | 12.994 | 90.00 | 110.51 | 90.00 | -532.602 eV | 0.93% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.481 | 6.628 | 12.722 | 90.00 | 110.43 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.235 | 6.370 | 13.058 | 90.00 | 112.59 | 90.00 | -111706.802 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.754 | 6.700 | 13.251 | 90.00 | 110.48 | 90.00 | -532.361 eV | 1.28% | 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.