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) | 7.953 | 11.686 | 12.524 | 65.11 | 87.46 | 86.98 | - | - | Download CIF |
| MACE | P-1 (2) | 8.195 | 11.272 | 12.436 | 65.18 | 86.56 | 85.57 | -682.921 eV | 1.44% | Download CIF |
| MACE-OFF | P-1 (2) | 7.581 | 11.841 | 12.305 | 64.78 | 87.65 | 87.40 | -91806.817 kJ/mol | 1.38% | Download CIF |
| UMA Best | P-1 (2) | 7.957 | 11.703 | 12.534 | 65.12 | 87.42 | 86.95 | -680.811 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.387 | 11.191 | 11.596 | 63.42 | 86.94 | 86.87 | -682.744 eV | 5.16% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.564 | 11.704 | 12.482 | 65.08 | 88.35 | 88.58 | -91806.799 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.938 | 11.682 | 12.485 | 65.55 | 87.34 | 87.01 | -680.781 eV | 0.14% | 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.