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) | 12.350 | 25.303 | 5.595 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 12.431 | 25.342 | 5.165 | 90.00 | 90.00 | 90.00 | -1202.780 eV | 1.42% | Download CIF |
| MACE-OFF | Pna21 (33) | 12.048 | 24.791 | 5.411 | 90.00 | 90.00 | 90.00 | -127127.977 kJ/mol | 1.30% | Download CIF |
| UMA Best | Pna21 (33) | 12.327 | 25.272 | 5.583 | 90.00 | 90.00 | 90.00 | -1196.664 eV | 0.09% | Download CIF |
| GAFF+MACE | Pna21 (33) | 12.162 | 25.104 | 5.381 | 90.00 | 90.00 | 90.00 | -1202.494 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 12.114 | 24.916 | 5.423 | 90.00 | 90.00 | 90.00 | -127127.915 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | Pna21 (33) | 12.259 | 25.228 | 5.569 | 90.00 | 90.00 | 90.00 | -1196.615 eV | 0.25% | 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.