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) | 9.022 | 9.022 | 14.932 | 76.08 | 76.08 | 86.18 | - | - | Download CIF |
| MACE | P-1 (2) | 8.741 | 8.867 | 14.699 | 76.97 | 76.30 | 88.34 | -734.029 eV | 1.37% | Download CIF |
| MACE-OFF | P-1 (2) | 8.882 | 8.891 | 14.709 | 76.49 | 76.27 | 87.14 | -84930.435 kJ/mol | 0.89% | Download CIF |
| UMA Best | P-1 (2) | 8.912 | 8.968 | 14.910 | 76.33 | 76.19 | 87.62 | -732.395 eV | 0.49% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.647 | 8.670 | 14.840 | 78.80 | 78.07 | 89.99 | -734.038 eV | 2.23% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.642 | 8.807 | 14.943 | 101.61 | 105.05 | 90.43 | -84930.470 kJ/mol | 6.55% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.901 | 8.921 | 15.049 | 76.95 | 75.68 | 88.00 | -732.380 eV | 0.83% | 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.