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) | 13.906 | 14.159 | 10.294 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 13.438 | 13.757 | 10.767 | 90.00 | 90.00 | 90.00 | -1374.424 eV | 1.80% | Download CIF |
| MACE-OFF Best | Pna21 (33) | 13.905 | 14.160 | 10.293 | 90.00 | 90.00 | 90.00 | -176263.253 kJ/mol | 0.00% | Download CIF |
| UMA | Pna21 (33) | 13.930 | 14.177 | 10.319 | 90.00 | 90.00 | 90.00 | -1372.457 eV | 0.09% | Download CIF |
| GAFF+MACE | Pna21 (33) | 13.462 | 13.697 | 10.798 | 90.00 | 90.00 | 90.00 | -1374.427 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 14.003 | 13.974 | 10.190 | 90.00 | 90.00 | 90.00 | -176263.251 kJ/mol | 0.50% | Download CIF |
| GAFF+UMA | Pna21 (33) | 14.091 | 14.077 | 10.353 | 90.00 | 90.00 | 90.00 | -1372.324 eV | 0.41% | 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.