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) | 7.399 | 25.560 | 10.422 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.277 | 25.215 | 10.035 | 90.00 | 90.00 | 90.00 | -1208.841 eV | 1.12% | Download CIF |
| MACE-OFF | Pbca (61) | 7.044 | 25.139 | 10.205 | 90.00 | 90.00 | 90.00 | -144428.996 kJ/mol | 1.42% | Download CIF |
| UMA Best | Pbca (61) | 7.303 | 25.441 | 10.375 | 90.00 | 90.00 | 90.00 | -1203.315 eV | 0.37% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.209 | 25.374 | 10.028 | 90.00 | 90.00 | 90.00 | -1208.842 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.860 | 25.169 | 10.142 | 90.00 | 90.00 | 90.00 | -144428.752 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.173 | 25.750 | 10.299 | 90.00 | 90.00 | 90.00 | -1203.333 eV | 0.83% | 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.