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) | 8.388 | 11.964 | 17.740 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.259 | 12.000 | 17.167 | 90.00 | 90.00 | 90.00 | -1194.474 eV | 0.84% | Download CIF |
| MACE-OFF | P212121 (19) | 8.822 | 10.140 | 15.870 | 90.00 | 90.00 | 90.00 | -134101.867 kJ/mol | 5.16% | Download CIF |
| UMA Best | P212121 (19) | 8.425 | 11.979 | 17.805 | 90.00 | 90.00 | 90.00 | -1189.485 eV | 0.16% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.221 | 11.846 | 17.331 | 90.00 | 90.00 | 90.00 | -1195.441 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.240 | 11.901 | 17.611 | 90.00 | 90.00 | 90.00 | -135187.368 kJ/mol | 0.50% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.489 | 11.935 | 17.729 | 90.00 | 90.00 | 90.00 | -1190.508 eV | 0.25% | 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.