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 | P-1 (2) | 9.464 | 10.023 | 10.326 | 86.47 | 68.57 | 89.48 | - | - | Download CIF |
| MACE | P-1 (2) | 9.286 | 9.882 | 10.128 | 86.44 | 69.38 | 89.22 | -604.179 eV | 0.97% | Download CIF |
| MACE-OFF | P-1 (2) | 9.288 | 9.744 | 9.847 | 86.67 | 69.63 | 87.65 | -64499.470 kJ/mol | 1.83% | Download CIF |
| UMA Best | P-1 (2) | 9.403 | 9.974 | 10.273 | 86.54 | 68.73 | 89.45 | -601.748 eV | 0.30% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.547 | 9.590 | 10.652 | 76.08 | 68.25 | 87.53 | -604.003 eV | 2.56% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.251 | 9.455 | 10.648 | 67.46 | 77.53 | 83.78 | -64499.325 kJ/mol | 4.96% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.570 | 9.581 | 10.778 | 77.77 | 67.10 | 86.54 | -601.625 eV | 2.87% | 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.