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) | 8.271 | 6.011 | 11.500 | 90.00 | 118.47 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 8.437 | 5.600 | 11.603 | 90.00 | 120.55 | 90.00 | -314.892 eV | 1.82% | Download CIF |
| MACE-OFF | Pc (7) | 8.289 | 5.889 | 11.145 | 90.00 | 119.45 | 90.00 | -50342.638 kJ/mol | 0.98% | Download CIF |
| UMA Best | Pc (7) | 8.246 | 5.980 | 11.448 | 90.00 | 118.54 | 90.00 | -312.698 eV | 0.22% | Download CIF |
| GAFF+MACE | Pc (7) | 8.499 | 5.490 | 11.806 | 90.00 | 120.96 | 90.00 | -314.902 eV | 2.58% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 8.354 | 6.018 | 10.858 | 90.00 | 119.20 | 90.00 | -50342.636 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | Pc (7) | 8.237 | 6.163 | 11.119 | 90.00 | 118.25 | 90.00 | -312.657 eV | 1.06% | 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.