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 | P21/c (14) | 8.025 | 12.567 | 12.877 | 90.00 | 96.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.338 | 12.267 | 12.747 | 90.00 | 95.31 | 90.00 | -899.663 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 8.065 | 12.415 | 12.814 | 90.00 | 97.35 | 90.00 | -117684.469 kJ/mol | 0.42% | Download CIF |
| UMA Best | P21/c (14) | 8.149 | 12.569 | 12.837 | 90.00 | 96.16 | 90.00 | -897.383 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.321 | 11.677 | 12.790 | 90.00 | 97.78 | 90.00 | -899.162 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.213 | 11.739 | 13.243 | 90.00 | 90.08 | 90.00 | -117684.427 kJ/mol | 2.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.659 | 11.673 | 13.283 | 90.00 | 94.29 | 90.00 | -896.886 eV | 3.26% | 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.