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 | P212121 (19) | 6.079 | 27.279 | 41.157 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.981 | 27.246 | 40.918 | 90.00 | 90.00 | 90.00 | -4622.324 eV | 0.39% | Download CIF |
| MACE-OFF | P212121 (19) | 5.983 | 27.165 | 40.832 | 90.00 | 90.00 | 90.00 | -470230.226 kJ/mol | 0.46% | Download CIF |
| UMA Best | P212121 (19) | 6.079 | 27.282 | 41.161 | 90.00 | 90.00 | 90.00 | -4595.424 eV | 0.00% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.071 | 26.621 | 42.057 | 90.00 | 90.00 | 90.00 | -4622.925 eV | 0.79% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.075 | 26.949 | 41.826 | 90.00 | 90.00 | 90.00 | -470229.622 kJ/mol | 0.48% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.069 | 27.296 | 41.184 | 90.00 | 90.00 | 90.00 | -4595.350 eV | 0.05% | 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.