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) | 8.853 | 9.659 | 12.883 | 85.65 | 74.76 | 78.82 | - | - | Download CIF |
| MACE | P-1 (2) | 8.573 | 9.560 | 12.596 | 85.69 | 79.43 | 80.67 | -711.774 eV | 1.68% | Download CIF |
| MACE-OFF | P-1 (2) | 8.505 | 9.522 | 12.943 | 85.45 | 75.60 | 80.03 | -77693.282 kJ/mol | 1.18% | Download CIF |
| UMA Best | P-1 (2) | 8.858 | 9.666 | 12.896 | 85.65 | 74.74 | 78.83 | -709.003 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.906 | 9.652 | 12.521 | 87.30 | 76.95 | 78.59 | -711.468 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.751 | 9.865 | 12.326 | 87.19 | 73.35 | 79.69 | -77693.182 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.156 | 9.965 | 12.457 | 87.69 | 73.56 | 78.70 | -708.844 eV | 1.96% | 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.