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) | 5.900 | 14.285 | 23.413 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 5.815 | 14.828 | 20.459 | 90.00 | 90.00 | 90.00 | -1223.584 eV | 2.98% | Download CIF |
| MACE-OFF | Pbca (61) | 5.595 | 14.153 | 22.334 | 90.00 | 90.00 | 90.00 | -217544.007 kJ/mol | 1.78% | Download CIF |
| UMA Best | Pbca (61) | 5.883 | 14.120 | 23.428 | 90.00 | 90.00 | 90.00 | -1215.382 eV | 0.25% | Download CIF |
| GAFF+MACE | Pbca (61) | 5.816 | 14.828 | 20.453 | 90.00 | 90.00 | 90.00 | -1223.588 eV | 2.98% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 5.613 | 14.221 | 22.319 | 90.00 | 90.00 | 90.00 | -217543.985 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | Pbca (61) | 5.924 | 14.237 | 23.118 | 90.00 | 90.00 | 90.00 | -1215.393 eV | 0.33% | 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.