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) | 6.522 | 15.100 | 20.921 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.271 | 14.910 | 20.159 | 90.00 | 90.00 | 90.00 | -1512.954 eV | 1.46% | Download CIF |
| MACE-OFF | Pbca (61) | 6.391 | 14.561 | 20.406 | 90.00 | 90.00 | 90.00 | -162708.772 kJ/mol | 1.34% | Download CIF |
| UMA Best | Pbca (61) | 6.522 | 15.099 | 20.920 | 90.00 | 90.00 | 90.00 | -1504.704 eV | 0.00% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.271 | 14.912 | 20.151 | 90.00 | 90.00 | 90.00 | -1512.955 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.409 | 14.560 | 20.378 | 90.00 | 90.00 | 90.00 | -162708.773 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.522 | 15.102 | 20.915 | 90.00 | 90.00 | 90.00 | -1504.649 eV | 0.01% | 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.