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) | 6.941 | 7.277 | 26.418 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 6.941 | 7.277 | 26.418 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P212121 (19) | 6.887 | 7.231 | 26.252 | 90.00 | 90.00 | 90.00 | -101845.345 kJ/mol | 0.34% | Download CIF |
| UMA | P212121 (19) | 6.935 | 7.257 | 26.430 | 90.00 | 90.00 | 90.00 | -871.063 eV | 0.07% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.834 | 6.840 | 27.124 | 90.00 | 90.00 | 90.00 | -868.141 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.668 | 6.775 | 27.483 | 90.00 | 90.00 | 90.00 | -101844.693 kJ/mol | 2.48% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.849 | 6.876 | 27.642 | 90.00 | 90.00 | 90.00 | -869.461 eV | 1.91% | 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.