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) | 9.178 | 11.913 | 13.111 | 74.46 | 87.59 | 86.86 | - | - | Download CIF |
| MACE | P-1 (2) | 8.839 | 11.812 | 12.620 | 74.37 | 87.89 | 84.58 | -918.541 eV | 1.63% | Download CIF |
| MACE-OFF | P-1 (2) | 9.071 | 11.296 | 12.667 | 75.32 | 89.65 | 87.30 | -105725.268 kJ/mol | 1.93% | Download CIF |
| UMA Best | P-1 (2) | 9.183 | 11.918 | 13.117 | 74.47 | 87.57 | 86.85 | -918.758 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.837 | 11.846 | 12.578 | 74.92 | 87.85 | 84.86 | -918.425 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.116 | 11.266 | 12.624 | 103.89 | 90.45 | 92.33 | -105725.258 kJ/mol | 5.13% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.314 | 11.820 | 12.945 | 75.69 | 88.58 | 87.53 | -918.657 eV | 0.86% | 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.