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) | 6.353 | 11.062 | 12.158 | 62.99 | 76.45 | 75.49 | - | - | Download CIF |
| MACE | P-1 (2) | 6.368 | 10.941 | 12.086 | 63.39 | 76.78 | 76.51 | -531.494 eV | 0.48% | Download CIF |
| MACE-OFF | P-1 (2) | 6.244 | 10.796 | 11.795 | 63.61 | 89.63 | 74.79 | -54189.250 kJ/mol | 2.53% | Download CIF |
| UMA Best | P-1 (2) | 6.357 | 11.068 | 12.167 | 62.98 | 76.47 | 75.49 | -528.803 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.419 | 10.812 | 11.874 | 63.86 | 77.05 | 78.59 | -531.507 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.224 | 10.802 | 11.777 | 115.56 | 92.38 | 106.04 | -54189.267 kJ/mol | 10.42% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.376 | 11.209 | 12.113 | 62.65 | 76.14 | 74.64 | -528.759 eV | 0.48% | 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.