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) | 7.253 | 12.300 | 15.208 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.216 | 12.097 | 14.961 | 90.00 | 90.00 | 90.00 | -908.981 eV | 0.63% | Download CIF |
| MACE-OFF | P212121 (19) | 7.133 | 11.989 | 14.714 | 90.00 | 90.00 | 90.00 | -99656.899 kJ/mol | 1.24% | Download CIF |
| UMA Best | P212121 (19) | 7.253 | 12.314 | 15.219 | 90.00 | 90.00 | 90.00 | -904.897 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.118 | 11.364 | 13.008 | 90.00 | 90.00 | 90.00 | -908.733 eV | 7.97% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.481 | 11.614 | 14.472 | 90.00 | 90.00 | 90.00 | -99656.843 kJ/mol | 2.26% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.103 | 11.670 | 14.174 | 90.00 | 90.00 | 90.00 | -904.621 eV | 3.94% | 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.