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) | 8.415 | 9.376 | 12.299 | 110.45 | 98.73 | 106.57 | - | - | Download CIF |
| MACE | P-1 (2) | 8.185 | 9.249 | 12.029 | 111.62 | 97.30 | 106.18 | -548.582 eV | 1.33% | Download CIF |
| MACE-OFF | P-1 (2) | 8.181 | 8.812 | 12.191 | 100.20 | 108.80 | 106.71 | -68221.059 kJ/mol | 3.51% | Download CIF |
| UMA Best | P-1 (2) | 8.420 | 9.378 | 12.303 | 110.42 | 98.73 | 106.58 | -545.128 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.098 | 9.139 | 12.071 | 102.11 | 108.09 | 104.83 | -548.586 eV | 3.16% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.154 | 8.747 | 12.068 | 98.51 | 108.16 | 106.72 | -68221.056 kJ/mol | 3.94% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.266 | 9.326 | 12.293 | 102.08 | 106.44 | 106.63 | -545.119 eV | 1.89% | 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.