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) | 12.109 | 13.450 | 43.206 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 12.335 | 13.393 | 43.010 | 90.00 | 90.00 | 90.00 | -5003.397 eV | 0.46% | Download CIF |
| MACE-OFF | Pbca (61) | 12.193 | 13.135 | 42.849 | 90.00 | 90.00 | 90.00 | -525009.961 kJ/mol | 0.64% | Download CIF |
| UMA Best | Pbca (61) | 12.110 | 13.451 | 43.212 | 90.00 | 90.00 | 90.00 | -4983.924 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 12.412 | 13.125 | 43.210 | 90.00 | 90.00 | 90.00 | -5003.069 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 12.239 | 12.865 | 43.213 | 90.00 | 90.00 | 90.00 | -525010.002 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | Pbca (61) | 12.336 | 13.107 | 43.536 | 90.00 | 90.00 | 90.00 | -4983.685 eV | 0.86% | 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.