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) | 6.554 | 7.030 | 13.568 | 78.37 | 80.85 | 67.94 | - | - | Download CIF |
| MACE | P-1 (2) | 6.661 | 7.379 | 11.536 | 92.56 | 105.85 | 115.56 | -360.942 eV | 11.63% | Download CIF |
| MACE-OFF | P-1 (2) | 6.278 | 7.041 | 13.450 | 77.93 | 81.01 | 67.36 | -55014.478 kJ/mol | 0.98% | Download CIF |
| UMA Best | P-1 (2) | 6.583 | 7.066 | 13.633 | 78.37 | 80.81 | 68.02 | -355.864 eV | 0.25% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.299 | 7.280 | 12.404 | 81.45 | 75.55 | 65.85 | -360.508 eV | 3.64% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.267 | 7.414 | 13.066 | 83.30 | 78.32 | 67.79 | -55014.427 kJ/mol | 2.96% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.622 | 7.367 | 13.283 | 84.11 | 76.10 | 67.53 | -355.783 eV | 2.33% | 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.