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) | 8.853 | 9.642 | 23.307 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.362 | 9.303 | 22.955 | 90.00 | 90.00 | 90.00 | -1380.423 eV | 1.76% | Download CIF |
| MACE-OFF | P212121 (19) | 8.770 | 9.463 | 22.962 | 90.00 | 90.00 | 90.00 | -149961.336 kJ/mol | 0.71% | Download CIF |
| UMA Best | P212121 (19) | 8.846 | 9.602 | 23.147 | 90.00 | 90.00 | 90.00 | -1374.382 eV | 0.20% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.452 | 9.352 | 23.090 | 90.00 | 90.00 | 90.00 | -1380.345 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.679 | 9.512 | 23.314 | 90.00 | 90.00 | 90.00 | -149961.250 kJ/mol | 0.56% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.724 | 9.594 | 23.324 | 90.00 | 90.00 | 90.00 | -1374.305 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.