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 | P21 (4) | 10.970 | 7.980 | 13.216 | 90.00 | 102.39 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.868 | 8.010 | 12.271 | 90.00 | 103.21 | 90.00 | -744.149 eV | 1.49% | Download CIF |
| MACE-OFF | P21 (4) | 10.801 | 7.782 | 12.877 | 90.00 | 102.76 | 90.00 | -94305.595 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21 (4) | 10.950 | 7.969 | 13.186 | 90.00 | 102.45 | 90.00 | -741.189 eV | 0.10% | Download CIF |
| GAFF+MACE | P21 (4) | 10.841 | 8.056 | 12.222 | 90.00 | 103.00 | 90.00 | -744.147 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.807 | 7.862 | 12.723 | 90.00 | 102.18 | 90.00 | -94305.519 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21 (4) | 10.953 | 8.003 | 12.962 | 90.00 | 101.90 | 90.00 | -741.122 eV | 0.44% | 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.