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) | 7.304 | 10.126 | 12.860 | 93.11 | 103.96 | 105.38 | - | - | Download CIF |
| MACE | P-1 (2) | 7.290 | 10.004 | 12.541 | 94.22 | 105.49 | 101.75 | -588.553 eV | 1.23% | Download CIF |
| MACE-OFF | P-1 (2) | 7.260 | 10.018 | 12.617 | 93.88 | 104.10 | 103.83 | -75737.455 kJ/mol | 0.82% | Download CIF |
| UMA Best | P-1 (2) | 7.317 | 10.149 | 12.884 | 93.11 | 103.97 | 105.39 | -586.117 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.368 | 9.724 | 12.570 | 95.51 | 105.73 | 97.54 | -588.589 eV | 2.29% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.259 | 10.054 | 12.470 | 94.07 | 103.19 | 103.61 | -75737.457 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.338 | 10.189 | 12.796 | 92.96 | 103.88 | 104.74 | -586.114 eV | 0.34% | 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.