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 | P212121 (19) | 5.208 | 10.347 | 26.948 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.367 | 10.272 | 26.071 | 90.00 | 90.00 | 90.00 | -1003.633 eV | 1.17% | Download CIF |
| MACE-OFF | P212121 (19) | 5.046 | 10.267 | 26.481 | 90.00 | 90.00 | 90.00 | -110406.859 kJ/mol | 0.93% | Download CIF |
| UMA Best | P212121 (19) | 5.210 | 10.351 | 26.954 | 90.00 | 90.00 | 90.00 | -1000.525 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.386 | 10.235 | 26.039 | 90.00 | 90.00 | 90.00 | -1003.638 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.049 | 10.256 | 26.494 | 90.00 | 90.00 | 90.00 | -110406.862 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.218 | 10.347 | 26.829 | 90.00 | 90.00 | 90.00 | -1000.528 eV | 0.10% | 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.