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) | 8.766 | 12.381 | 24.498 | 83.35 | 83.98 | 78.59 | - | - | Download CIF |
| MACE | P-1 (2) | 8.597 | 11.941 | 24.927 | 83.46 | 82.39 | 80.86 | -1697.427 eV | 1.57% | Download CIF |
| MACE-OFF | P-1 (2) | 8.592 | 12.028 | 23.663 | 84.22 | 85.55 | 79.60 | -200876.594 kJ/mol | 1.69% | Download CIF |
| UMA Best | P-1 (2) | 8.752 | 12.360 | 24.448 | 83.31 | 83.98 | 78.67 | -1694.778 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.391 | 11.913 | 25.617 | 83.68 | 81.81 | 80.63 | -1697.362 eV | 2.53% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.296 | 11.930 | 24.756 | 84.29 | 86.23 | 79.22 | -200876.357 kJ/mol | 2.03% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.464 | 12.193 | 25.179 | 83.95 | 84.49 | 79.35 | -1694.354 eV | 1.46% | 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.