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) | 7.088 | 7.336 | 10.107 | 76.47 | 72.38 | 69.28 | - | - | Download CIF |
| MACE | P-1 (2) | 6.963 | 7.243 | 10.142 | 72.30 | 76.26 | 68.92 | -299.340 eV | 1.34% | Download CIF |
| MACE-OFF | P-1 (2) | 6.941 | 7.292 | 9.927 | 77.02 | 72.70 | 68.56 | -40138.318 kJ/mol | 0.89% | Download CIF |
| UMA Best | P-1 (2) | 7.218 | 7.376 | 10.154 | 76.68 | 72.10 | 69.21 | -299.041 eV | 0.53% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.940 | 7.346 | 9.921 | 74.05 | 76.44 | 69.11 | -299.334 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.924 | 7.296 | 9.593 | 79.21 | 75.94 | 68.78 | -40138.343 kJ/mol | 1.95% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.253 | 7.403 | 10.174 | 76.87 | 71.86 | 68.72 | -299.022 eV | 0.79% | 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.