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) | 13.073 | 9.403 | 10.429 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 11.999 | 9.966 | 9.742 | 90.00 | 90.00 | 90.00 | -823.108 eV | 3.46% | Download CIF |
| MACE-OFF | Pna21 (33) | 12.375 | 9.441 | 10.260 | 90.00 | 90.00 | 90.00 | -117573.274 kJ/mol | 1.23% | Download CIF |
| UMA Best | Pna21 (33) | 13.029 | 9.439 | 10.432 | 90.00 | 90.00 | 90.00 | -813.612 eV | 0.12% | Download CIF |
| GAFF+MACE | Pna21 (33) | 11.996 | 9.967 | 9.749 | 90.00 | 90.00 | 90.00 | -823.108 eV | 3.46% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 12.387 | 9.481 | 10.215 | 90.00 | 90.00 | 90.00 | -117573.268 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | Pna21 (33) | 12.950 | 9.474 | 10.413 | 90.00 | 90.00 | 90.00 | -813.387 eV | 0.31% | 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.