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) | 6.773 | 14.982 | 15.585 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.531 | 14.401 | 14.806 | 90.00 | 90.00 | 90.00 | -1059.225 eV | 2.08% | Download CIF |
| MACE-OFF | P212121 (19) | 5.978 | 14.705 | 15.337 | 90.00 | 90.00 | 90.00 | -131452.251 kJ/mol | 2.53% | Download CIF |
| UMA Best | P212121 (19) | 6.748 | 14.942 | 15.524 | 90.00 | 90.00 | 90.00 | -1049.243 eV | 0.17% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.547 | 14.391 | 14.790 | 90.00 | 90.00 | 90.00 | -1059.223 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.737 | 14.918 | 14.949 | 90.00 | 90.00 | 90.00 | -132705.596 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.705 | 14.950 | 15.432 | 90.00 | 90.00 | 90.00 | -1049.028 eV | 0.37% | 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.