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 | Pna21 (33) | 9.850 | 13.885 | 7.156 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 10.128 | 13.880 | 7.043 | 90.00 | 90.00 | 90.00 | -578.033 eV | 0.74% | Download CIF |
| MACE-OFF | Pna21 (33) | 9.794 | 14.045 | 7.218 | 90.00 | 90.00 | 90.00 | -118150.195 kJ/mol | 0.43% | Download CIF |
| UMA | Pna21 (33) | 10.022 | 14.185 | 7.251 | 90.00 | 90.00 | 90.00 | -575.604 eV | 0.87% | Download CIF |
| GAFF+MACE | Pna21 (33) | 10.132 | 13.802 | 6.996 | 90.00 | 90.00 | 90.00 | -577.954 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF Best | Pna21 (33) | 9.955 | 13.929 | 7.146 | 90.00 | 90.00 | 90.00 | -118150.031 kJ/mol | 0.25% | Download CIF |
| GAFF+UMA | Pna21 (33) | 10.211 | 14.269 | 7.163 | 90.00 | 90.00 | 90.00 | -575.533 eV | 1.09% | 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.