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 | 9.789 | 15.284 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 7.244 | 9.819 | 15.362 | 90.00 | 90.00 | 90.00 | -608.817 eV | 0.36% | Download CIF |
| MACE-OFF | P212121 (19) | 7.211 | 9.750 | 15.078 | 90.00 | 90.00 | 90.00 | -129913.857 kJ/mol | 0.43% | Download CIF |
| UMA | P212121 (19) | 7.246 | 9.910 | 15.432 | 90.00 | 90.00 | 90.00 | -615.790 eV | 0.60% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.854 | 10.454 | 15.610 | 90.00 | 90.00 | 90.00 | -608.636 eV | 2.18% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.217 | 9.618 | 15.254 | 90.00 | 90.00 | 90.00 | -129913.793 kJ/mol | 0.48% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.199 | 9.986 | 15.528 | 90.00 | 90.00 | 90.00 | -615.783 eV | 0.72% | 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.