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) | 11.066 | 13.932 | 15.839 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.047 | 13.218 | 15.826 | 90.00 | 90.00 | 90.00 | -1491.479 eV | 0.90% | Download CIF |
| MACE-OFF Best | Pbca (61) | 11.065 | 13.924 | 15.841 | 90.00 | 90.00 | 90.00 | -277012.143 kJ/mol | 0.01% | Download CIF |
| UMA | Pbca (61) | 11.200 | 13.958 | 15.870 | 90.00 | 90.00 | 90.00 | -1480.683 eV | 0.27% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.143 | 13.112 | 15.754 | 90.00 | 90.00 | 90.00 | -1491.502 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.098 | 13.867 | 15.487 | 90.00 | 90.00 | 90.00 | -277011.976 kJ/mol | 0.50% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.146 | 14.209 | 15.903 | 90.00 | 90.00 | 90.00 | -1480.291 eV | 0.52% | 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.