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 | Pc (7) | 7.445 | 11.675 | 7.853 | 90.00 | 110.58 | 90.00 | - | - | Download CIF |
| MACE Best | Pc (7) | 7.119 | 11.294 | 7.573 | 90.00 | 110.58 | 90.00 | -400.426 eV | 1.87% | Download CIF |
| MACE-OFF | Pc (7) | 7.151 | 10.168 | 7.061 | 90.00 | 109.19 | 90.00 | -43171.301 kJ/mol | 4.62% | Download CIF |
| UMA | Pc (7) | 7.224 | 11.572 | 7.353 | 90.00 | 108.41 | 90.00 | -398.199 eV | 1.90% | Download CIF |
| GAFF+MACE | Pc (7) | 7.166 | 12.008 | 7.024 | 90.00 | 108.25 | 90.00 | -400.186 eV | 3.07% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 7.279 | 11.801 | 6.929 | 90.00 | 106.37 | 90.00 | -43601.492 kJ/mol | 2.90% | Download CIF |
| GAFF+UMA | Pc (7) | 7.332 | 12.146 | 7.298 | 90.00 | 109.02 | 90.00 | -398.042 eV | 2.25% | 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.