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) | 7.149 | 9.801 | 15.283 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 7.242 | 9.827 | 15.358 | 90.00 | 90.00 | 90.00 | -608.817 eV | 0.34% | Download CIF |
| MACE-OFF | P212121 (19) | 7.208 | 9.752 | 15.076 | 90.00 | 90.00 | 90.00 | -129913.856 kJ/mol | 0.45% | Download CIF |
| UMA | P212121 (19) | 7.244 | 9.917 | 15.429 | 90.00 | 90.00 | 90.00 | -615.790 eV | 0.58% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.845 | 10.466 | 15.613 | 90.00 | 90.00 | 90.00 | -608.635 eV | 2.20% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.218 | 9.617 | 15.252 | 90.00 | 90.00 | 90.00 | -129913.793 kJ/mol | 0.51% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.196 | 9.988 | 15.531 | 90.00 | 90.00 | 90.00 | -615.783 eV | 0.70% | 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.