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) | 5.761 | 11.654 | 16.447 | 75.46 | 87.95 | 86.69 | - | - | Download CIF |
| MACE Best | P-1 (2) | 5.761 | 11.654 | 16.447 | 75.46 | 87.95 | 86.69 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 5.663 | 11.467 | 15.894 | 75.63 | 87.19 | 85.51 | -75947.867 kJ/mol | 1.30% | Download CIF |
| UMA | P-1 (2) | 5.745 | 11.600 | 16.377 | 75.36 | 87.88 | 86.61 | -729.138 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.575 | 11.585 | 16.110 | 74.74 | 87.61 | 86.15 | -731.328 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.476 | 12.073 | 15.587 | 73.83 | 87.19 | 86.94 | -75947.886 kJ/mol | 2.54% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.639 | 12.126 | 15.899 | 74.50 | 88.07 | 86.26 | -729.029 eV | 1.72% | 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.