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) | 7.228 | 12.064 | 13.104 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.134 | 11.931 | 12.845 | 90.00 | 90.00 | 90.00 | -758.020 eV | 0.73% | Download CIF |
| MACE-OFF | P212121 (19) | 7.001 | 11.748 | 13.024 | 90.00 | 90.00 | 90.00 | -87097.356 kJ/mol | 1.06% | Download CIF |
| UMA Best | P212121 (19) | 7.228 | 12.071 | 13.116 | 90.00 | 90.00 | 90.00 | -754.321 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.409 | 11.201 | 12.862 | 90.00 | 90.00 | 90.00 | -758.035 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.369 | 11.122 | 12.974 | 90.00 | 90.00 | 90.00 | -87097.197 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.511 | 11.306 | 13.197 | 90.00 | 90.00 | 90.00 | -754.130 eV | 1.82% | 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.