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) | 7.680 | 11.655 | 12.309 | 63.20 | 87.25 | 82.31 | - | - | Download CIF |
| MACE | P-1 (2) | 7.502 | 11.799 | 12.270 | 62.68 | 86.12 | 83.52 | -659.957 eV | 0.91% | Download CIF |
| MACE-OFF | P-1 (2) | 7.594 | 11.635 | 12.065 | 62.25 | 87.66 | 82.52 | -89023.134 kJ/mol | 0.69% | Download CIF |
| UMA Best | P-1 (2) | 7.686 | 11.661 | 12.325 | 63.20 | 87.31 | 82.33 | -657.030 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.180 | 10.901 | 12.971 | 68.34 | 81.72 | 86.12 | -660.242 eV | 4.40% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.714 | 11.710 | 11.852 | 61.54 | 88.84 | 82.75 | -89023.149 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.931 | 11.101 | 12.198 | 67.05 | 88.63 | 83.59 | -656.924 eV | 2.09% | 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.