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) | 5.133 | 6.109 | 20.953 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.158 | 6.056 | 20.734 | 90.00 | 90.00 | 90.00 | -440.277 eV | 0.40% | Download CIF |
| MACE-OFF | P212121 (19) | 5.126 | 6.025 | 20.585 | 90.00 | 90.00 | 90.00 | -61789.612 kJ/mol | 0.55% | Download CIF |
| UMA Best | P212121 (19) | 5.150 | 6.129 | 21.032 | 90.00 | 90.00 | 90.00 | -439.483 eV | 0.17% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.253 | 5.938 | 20.752 | 90.00 | 90.00 | 90.00 | -440.325 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.229 | 5.953 | 20.150 | 90.00 | 90.00 | 90.00 | -61789.625 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.919 | 6.257 | 21.771 | 90.00 | 90.00 | 90.00 | -439.383 eV | 1.75% | 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.