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) | 8.622 | 9.437 | 18.976 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.557 | 9.253 | 18.276 | 90.00 | 90.00 | 90.00 | -1014.339 eV | 1.07% | Download CIF |
| MACE-OFF | P212121 (19) | 8.400 | 9.219 | 18.178 | 90.00 | 90.00 | 90.00 | -118621.142 kJ/mol | 1.52% | Download CIF |
| UMA Best | P212121 (19) | 8.600 | 9.434 | 18.704 | 90.00 | 90.00 | 90.00 | -1010.047 eV | 0.29% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.572 | 9.258 | 18.122 | 90.00 | 90.00 | 90.00 | -1014.343 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.434 | 9.179 | 18.096 | 90.00 | 90.00 | 90.00 | -118621.110 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.596 | 9.295 | 18.587 | 90.00 | 90.00 | 90.00 | -1009.990 eV | 0.64% | 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.