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) | 7.556 | 8.226 | 9.881 | 85.44 | 86.02 | 73.35 | - | - | Download CIF |
| MACE | P-1 (2) | 7.321 | 8.047 | 9.623 | 86.40 | 86.82 | 73.62 | -403.069 eV | 1.50% | Download CIF |
| MACE-OFF | P-1 (2) | 7.115 | 8.041 | 9.752 | 85.62 | 86.07 | 73.84 | -42740.449 kJ/mol | 1.63% | Download CIF |
| UMA Best | P-1 (2) | 7.505 | 8.192 | 9.824 | 85.70 | 85.95 | 73.48 | -400.739 eV | 0.32% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.171 | 8.123 | 9.684 | 86.82 | 85.44 | 72.53 | -403.054 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.142 | 8.101 | 9.793 | 85.41 | 83.99 | 72.69 | -42740.437 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.349 | 8.224 | 9.936 | 85.88 | 83.68 | 72.67 | -400.728 eV | 0.87% | 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.