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) | 8.357 | 9.024 | 9.182 | 74.54 | 89.60 | 68.00 | - | - | Download CIF |
| MACE | P-1 (2) | 7.772 | 8.940 | 9.016 | 74.08 | 66.45 | 86.35 | -391.479 eV | 5.51% | Download CIF |
| MACE-OFF | P-1 (2) | 8.093 | 8.789 | 9.124 | 74.81 | 89.60 | 69.00 | -61609.901 kJ/mol | 1.18% | Download CIF |
| UMA Best | P-1 (2) | 8.355 | 9.026 | 9.191 | 74.53 | 89.58 | 67.99 | -389.855 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.687 | 9.056 | 9.421 | 106.19 | 96.24 | 105.33 | -390.825 eV | 8.83% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.153 | 8.886 | 9.128 | 106.58 | 93.21 | 107.72 | -61609.788 kJ/mol | 7.74% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.316 | 8.960 | 9.223 | 106.68 | 93.68 | 106.96 | -389.733 eV | 7.24% | 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.