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) | 7.053 | 7.126 | 9.233 | 77.94 | 75.46 | 80.20 | - | - | Download CIF |
| MACE | P-1 (2) | 6.806 | 7.213 | 9.352 | 76.68 | 74.71 | 78.10 | -302.791 eV | 1.39% | Download CIF |
| MACE-OFF | P-1 (2) | 6.698 | 7.027 | 9.069 | 76.28 | 78.74 | 79.45 | -40140.298 kJ/mol | 1.89% | Download CIF |
| UMA Best | P-1 (2) | 6.955 | 7.035 | 9.253 | 77.37 | 75.30 | 80.14 | -301.325 eV | 0.56% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.730 | 7.687 | 9.321 | 70.46 | 71.23 | 77.54 | -302.833 eV | 3.56% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.882 | 7.068 | 8.886 | 74.88 | 74.88 | 77.91 | -40140.290 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.046 | 7.049 | 9.236 | 75.52 | 74.24 | 79.08 | -301.323 eV | 0.64% | 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.