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) | 16.371 | 9.479 | 11.319 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 16.375 | 9.437 | 11.380 | 90.00 | 90.00 | 90.00 | -1234.996 eV | 0.17% | Download CIF |
| MACE-OFF | Pna21 (33) | 16.154 | 9.240 | 11.221 | 90.00 | 90.00 | 90.00 | -135459.823 kJ/mol | 0.79% | Download CIF |
| UMA Best | Pna21 (33) | 16.382 | 9.484 | 11.329 | 90.00 | 90.00 | 90.00 | -1225.027 eV | 0.03% | Download CIF |
| GAFF+MACE | Pna21 (33) | 16.199 | 9.293 | 11.562 | 90.00 | 90.00 | 90.00 | -1235.010 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 15.985 | 9.255 | 11.259 | 90.00 | 90.00 | 90.00 | -135459.813 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | Pna21 (33) | 16.184 | 9.527 | 11.464 | 90.00 | 90.00 | 90.00 | -1224.961 eV | 0.49% | 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.