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) | 9.411 | 12.194 | 16.412 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.806 | 12.688 | 16.264 | 90.00 | 90.00 | 90.00 | -1314.495 eV | 1.90% | Download CIF |
| MACE-OFF | P212121 (19) | 9.270 | 11.827 | 15.829 | 90.00 | 90.00 | 90.00 | -115559.537 kJ/mol | 1.34% | Download CIF |
| UMA Best | P212121 (19) | 9.398 | 12.162 | 16.370 | 90.00 | 90.00 | 90.00 | -1307.523 eV | 0.11% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.797 | 12.692 | 16.262 | 90.00 | 90.00 | 90.00 | -1314.503 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.382 | 11.849 | 15.635 | 90.00 | 90.00 | 90.00 | -115559.498 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.604 | 12.124 | 15.972 | 90.00 | 90.00 | 90.00 | -1307.435 eV | 0.88% | 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.