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) | 10.936 | 22.585 | 11.119 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.948 | 21.236 | 11.169 | 90.00 | 90.00 | 90.00 | -1732.136 eV | 1.09% | Download CIF |
| MACE-OFF | Pbca (61) | 10.374 | 21.312 | 10.777 | 90.00 | 90.00 | 90.00 | -274636.102 kJ/mol | 2.31% | Download CIF |
| UMA Best | Pbca (61) | 10.936 | 22.586 | 11.117 | 90.00 | 90.00 | 90.00 | -1726.227 eV | 0.00% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.111 | 20.792 | 11.188 | 90.00 | 90.00 | 90.00 | -1732.190 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.761 | 22.017 | 11.045 | 90.00 | 90.00 | 90.00 | -275663.495 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.918 | 22.482 | 11.134 | 90.00 | 90.00 | 90.00 | -1726.214 eV | 0.13% | 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.