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) | 8.259 | 10.456 | 44.126 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.987 | 10.561 | 43.382 | 90.00 | 90.00 | 90.00 | -2610.017 eV | 1.00% | Download CIF |
| MACE-OFF | P212121 (19) | 8.215 | 10.200 | 43.872 | 90.00 | 90.00 | 90.00 | -294795.878 kJ/mol | 0.59% | Download CIF |
| UMA Best | P212121 (19) | 8.261 | 10.458 | 44.138 | 90.00 | 90.00 | 90.00 | -2602.134 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.987 | 10.559 | 43.318 | 90.00 | 90.00 | 90.00 | -2610.139 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.191 | 10.178 | 43.348 | 90.00 | 90.00 | 90.00 | -294796.218 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.303 | 10.416 | 44.157 | 90.00 | 90.00 | 90.00 | -2602.029 eV | 0.16% | 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.