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) | 13.185 | 20.347 | 4.901 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 12.766 | 20.473 | 5.110 | 90.00 | 90.00 | 90.00 | -876.157 eV | 1.34% | Download CIF |
| MACE-OFF | Pccn (56) | 13.194 | 18.802 | 5.035 | 90.00 | 90.00 | 90.00 | -98297.379 kJ/mol | 1.73% | Download CIF |
| UMA Best | Pccn (56) | 13.342 | 20.391 | 4.969 | 90.00 | 90.00 | 90.00 | -868.440 eV | 0.46% | Download CIF |
| GAFF+MACE | Pccn (56) | 13.313 | 19.332 | 5.197 | 90.00 | 90.00 | 90.00 | -875.938 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 13.889 | 17.469 | 5.179 | 90.00 | 90.00 | 90.00 | -98297.360 kJ/mol | 4.19% | Download CIF |
| GAFF+UMA | Pccn (56) | 14.227 | 18.605 | 5.168 | 90.00 | 90.00 | 90.00 | -868.271 eV | 3.65% | 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.