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) | 5.426 | 15.278 | 21.734 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.375 | 15.116 | 21.580 | 90.00 | 90.00 | 90.00 | -1277.837 eV | 0.45% | Download CIF |
| MACE-OFF | P212121 (19) | 5.235 | 15.242 | 21.181 | 90.00 | 90.00 | 90.00 | -133282.478 kJ/mol | 1.05% | Download CIF |
| UMA Best | P212121 (19) | 5.427 | 15.282 | 21.737 | 90.00 | 90.00 | 90.00 | -1270.307 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.327 | 15.143 | 21.597 | 90.00 | 90.00 | 90.00 | -1277.815 eV | 0.56% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.226 | 15.247 | 21.183 | 90.00 | 90.00 | 90.00 | -133282.475 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.411 | 15.185 | 21.801 | 90.00 | 90.00 | 90.00 | -1270.308 eV | 0.20% | 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.