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) | 5.736 | 7.613 | 59.235 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.744 | 7.166 | 58.875 | 90.00 | 90.00 | 90.00 | -1777.574 eV | 1.10% | Download CIF |
| MACE-OFF | P212121 (19) | 5.490 | 7.135 | 58.920 | 90.00 | 90.00 | 90.00 | -150895.506 kJ/mol | 1.85% | Download CIF |
| UMA | P212121 (19) | 5.695 | 7.417 | 59.533 | 90.00 | 90.00 | 90.00 | -1773.822 eV | 0.63% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.689 | 7.281 | 58.952 | 90.00 | 90.00 | 90.00 | -1777.087 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.554 | 7.106 | 59.164 | 90.00 | 90.00 | 90.00 | -150895.399 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 5.714 | 7.466 | 59.186 | 90.00 | 90.00 | 90.00 | -1773.688 eV | 0.40% | 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.