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 | Pnna (52) | 22.331 | 13.900 | 7.216 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnna (52) | 21.670 | 13.619 | 7.473 | 90.00 | 90.00 | 90.00 | -1477.149 eV | 1.42% | Download CIF |
| MACE-OFF | Pnna (52) | 22.195 | 13.645 | 7.092 | 90.00 | 90.00 | 90.00 | -185722.101 kJ/mol | 0.70% | Download CIF |
| UMA Best | Pnna (52) | 22.338 | 13.904 | 7.218 | 90.00 | 90.00 | 90.00 | -1473.869 eV | 0.01% | Download CIF |
| GAFF+MACE | Pnna (52) | 21.632 | 13.649 | 7.454 | 90.00 | 90.00 | 90.00 | -1477.156 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | Pnna (52) | 22.134 | 13.646 | 7.072 | 90.00 | 90.00 | 90.00 | -185722.116 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | Pnna (52) | 22.402 | 14.004 | 7.309 | 90.00 | 90.00 | 90.00 | -1473.754 eV | 0.39% | 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.