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) | 10.082 | 16.969 | 14.097 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.978 | 17.901 | 12.517 | 90.00 | 90.00 | 90.00 | -1448.521 eV | 4.27% | Download CIF |
| MACE-OFF | Pbca (61) | 11.533 | 18.271 | 11.984 | 90.00 | 90.00 | 90.00 | -258021.479 kJ/mol | 6.18% | Download CIF |
| UMA | Pbca (61) | 11.698 | 18.717 | 12.773 | 90.00 | 90.00 | 90.00 | -1438.053 eV | 5.95% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.403 | 17.148 | 12.025 | 90.00 | 90.00 | 90.00 | -1448.501 eV | 4.81% | Download CIF |
| GAFF+MACE-OFF Best | Pbca (61) | 10.562 | 17.150 | 12.868 | 90.00 | 90.00 | 90.00 | -258024.996 kJ/mol | 2.42% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.180 | 17.961 | 13.249 | 90.00 | 90.00 | 90.00 | -1439.248 eV | 3.79% | 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.