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) | 11.627 | 12.332 | 15.702 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 11.373 | 12.268 | 15.534 | 90.00 | 90.00 | 90.00 | -1608.326 eV | 0.63% | Download CIF |
| MACE-OFF | P212121 (19) | 11.227 | 12.077 | 15.450 | 90.00 | 90.00 | 90.00 | -180372.917 kJ/mol | 1.19% | Download CIF |
| UMA Best | P212121 (19) | 11.592 | 12.302 | 15.621 | 90.00 | 90.00 | 90.00 | -1600.479 eV | 0.18% | Download CIF |
| GAFF+MACE | P212121 (19) | 11.370 | 12.192 | 15.537 | 90.00 | 90.00 | 90.00 | -1608.313 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 11.268 | 11.953 | 15.472 | 90.00 | 90.00 | 90.00 | -180372.902 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P212121 (19) | 11.548 | 12.120 | 15.665 | 90.00 | 90.00 | 90.00 | -1600.358 eV | 0.44% | 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.