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) | 6.627 | 12.467 | 18.078 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.531 | 12.011 | 18.361 | 90.00 | 90.00 | 90.00 | -1017.679 eV | 1.11% | Download CIF |
| MACE-OFF | P212121 (19) | 6.638 | 12.233 | 18.076 | 90.00 | 90.00 | 90.00 | -129902.203 kJ/mol | 0.34% | Download CIF |
| UMA Best | P212121 (19) | 6.634 | 12.423 | 18.233 | 90.00 | 90.00 | 90.00 | -1012.683 eV | 0.22% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.187 | 12.779 | 17.452 | 90.00 | 90.00 | 90.00 | -1016.331 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.538 | 12.693 | 17.271 | 90.00 | 90.00 | 90.00 | -129901.537 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.345 | 13.321 | 17.501 | 90.00 | 90.00 | 90.00 | -1010.938 eV | 2.38% | 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.