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 | Pbca (61) | 12.603 | 16.241 | 14.717 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 12.425 | 15.727 | 14.126 | 90.00 | 90.00 | 90.00 | -1995.793 eV | 1.43% | Download CIF |
| MACE-OFF | Pbca (61) | 11.981 | 16.071 | 14.675 | 90.00 | 90.00 | 90.00 | -232716.778 kJ/mol | 1.04% | Download CIF |
| UMA | Pbca (61) | 12.514 | 16.207 | 14.877 | 90.00 | 90.00 | 90.00 | -1991.860 eV | 0.33% | Download CIF |
| GAFF+MACE | Pbca (61) | 12.257 | 15.928 | 14.127 | 90.00 | 90.00 | 90.00 | -1998.792 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 12.188 | 16.122 | 14.618 | 90.00 | 90.00 | 90.00 | -232717.500 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA Best | Pbca (61) | 12.442 | 16.253 | 14.736 | 90.00 | 90.00 | 90.00 | -1993.211 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.