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) | 5.630 | 14.360 | 22.388 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.484 | 14.062 | 21.669 | 90.00 | 90.00 | 90.00 | -1076.561 eV | 1.32% | Download CIF |
| MACE-OFF | P212121 (19) | 5.477 | 14.044 | 22.189 | 90.00 | 90.00 | 90.00 | -151287.833 kJ/mol | 0.97% | Download CIF |
| UMA Best | P212121 (19) | 5.630 | 14.364 | 22.391 | 90.00 | 90.00 | 90.00 | -1073.421 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.415 | 14.162 | 22.173 | 90.00 | 90.00 | 90.00 | -1076.172 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.411 | 14.084 | 22.163 | 90.00 | 90.00 | 90.00 | -151287.767 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.511 | 14.355 | 22.362 | 90.00 | 90.00 | 90.00 | -1073.216 eV | 0.38% | 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.