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) | 7.187 | 11.261 | 12.812 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.984 | 11.143 | 12.482 | 90.00 | 90.00 | 90.00 | -699.767 eV | 1.07% | Download CIF |
| MACE-OFF | P212121 (19) | 6.846 | 11.059 | 12.635 | 90.00 | 90.00 | 90.00 | -78772.844 kJ/mol | 1.32% | Download CIF |
| UMA Best | P212121 (19) | 7.187 | 11.270 | 12.818 | 90.00 | 90.00 | 90.00 | -696.746 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.022 | 11.413 | 12.665 | 90.00 | 90.00 | 90.00 | -699.397 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.559 | 11.490 | 12.900 | 90.00 | 90.00 | 90.00 | -78772.191 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.932 | 11.585 | 12.945 | 90.00 | 90.00 | 90.00 | -696.328 eV | 1.24% | 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.