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 | P-1 (2) | 7.179 | 8.135 | 11.610 | 70.88 | 85.78 | 73.03 | - | - | Download CIF |
| MACE | P-1 (2) | 7.200 | 7.745 | 11.677 | 73.55 | 87.55 | 73.79 | -404.307 eV | 1.42% | Download CIF |
| MACE-OFF | P-1 (2) | 7.074 | 8.115 | 11.201 | 110.86 | 91.09 | 107.38 | -52396.813 kJ/mol | 8.25% | Download CIF |
| UMA Best | P-1 (2) | 7.187 | 8.154 | 11.655 | 70.89 | 85.82 | 73.01 | -403.521 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.212 | 7.765 | 11.660 | 73.35 | 82.88 | 72.00 | -404.143 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.050 | 8.181 | 11.400 | 69.56 | 80.54 | 69.10 | -52396.768 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.462 | 8.331 | 11.671 | 69.92 | 82.88 | 66.49 | -403.450 eV | 2.11% | 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.