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) | 9.095 | 12.216 | 17.505 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.370 | 12.255 | 16.400 | 90.00 | 90.00 | 90.00 | -1248.126 eV | 1.61% | Download CIF |
| MACE-OFF | P212121 (19) | 8.979 | 11.916 | 16.972 | 90.00 | 90.00 | 90.00 | -125089.296 kJ/mol | 1.13% | Download CIF |
| UMA Best | P212121 (19) | 9.071 | 12.172 | 17.444 | 90.00 | 90.00 | 90.00 | -1244.833 eV | 0.16% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.391 | 12.222 | 16.413 | 90.00 | 90.00 | 90.00 | -1248.126 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.994 | 11.816 | 17.082 | 90.00 | 90.00 | 90.00 | -125089.280 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.065 | 11.938 | 17.545 | 90.00 | 90.00 | 90.00 | -1244.832 eV | 0.47% | 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.