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 | Pccn (56) | 14.202 | 14.267 | 11.223 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 14.141 | 15.164 | 10.543 | 90.00 | 90.00 | 90.00 | -1514.217 eV | 2.13% | Download CIF |
| MACE-OFF | Pccn (56) | 13.527 | 14.013 | 11.350 | 90.00 | 90.00 | 90.00 | -229215.587 kJ/mol | 1.28% | Download CIF |
| UMA Best | Pccn (56) | 14.205 | 14.443 | 11.235 | 90.00 | 90.00 | 90.00 | -1507.950 eV | 0.23% | Download CIF |
| GAFF+MACE | Pccn (56) | 13.889 | 15.482 | 10.564 | 90.00 | 90.00 | 90.00 | -1514.427 eV | 2.77% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 14.254 | 15.245 | 10.254 | 90.00 | 90.00 | 90.00 | -229214.297 kJ/mol | 2.64% | Download CIF |
| GAFF+UMA | Pccn (56) | 14.675 | 14.814 | 10.789 | 90.00 | 90.00 | 90.00 | -1505.056 eV | 1.84% | 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.