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) | 7.867 | 8.873 | 9.501 | 79.49 | 80.39 | 86.02 | - | - | Download CIF |
| MACE | P-1 (2) | 7.602 | 8.573 | 9.618 | 81.75 | 78.97 | 89.00 | -429.225 eV | 1.95% | Download CIF |
| MACE-OFF | P-1 (2) | 7.896 | 8.437 | 9.755 | 79.97 | 77.74 | 84.89 | -57948.991 kJ/mol | 1.72% | Download CIF |
| UMA Best | P-1 (2) | 7.870 | 8.877 | 9.518 | 79.54 | 80.31 | 85.96 | -426.045 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.545 | 8.163 | 10.383 | 105.18 | 102.91 | 96.42 | -429.376 eV | 8.99% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.747 | 8.047 | 10.645 | 107.17 | 105.93 | 95.24 | -57948.909 kJ/mol | 9.60% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.945 | 8.294 | 10.684 | 105.80 | 104.81 | 92.37 | -425.852 eV | 8.61% | 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.