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) | 7.431 | 10.809 | 14.322 | 88.51 | 89.85 | 83.02 | - | - | Download CIF |
| MACE | P-1 (2) | 6.853 | 10.953 | 14.559 | 92.31 | 96.25 | 94.32 | -729.149 eV | 3.78% | Download CIF |
| MACE-OFF | P-1 (2) | 7.312 | 10.671 | 14.185 | 88.22 | 89.85 | 82.77 | -89189.343 kJ/mol | 0.69% | Download CIF |
| UMA Best | P-1 (2) | 7.435 | 10.814 | 14.336 | 88.49 | 89.86 | 83.00 | -728.267 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.838 | 11.003 | 14.526 | 92.41 | 96.34 | 93.45 | -729.158 eV | 3.79% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.413 | 10.629 | 13.932 | 92.92 | 90.77 | 97.85 | -89189.327 kJ/mol | 2.64% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.610 | 10.712 | 14.020 | 92.01 | 90.85 | 96.72 | -728.156 eV | 2.59% | 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.