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) | 13.050 | 5.037 | 16.277 | 90.00 | 96.61 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.838 | 4.906 | 16.100 | 90.00 | 96.91 | 90.00 | -706.390 eV | 0.91% | Download CIF |
| MACE-OFF | P21 (4) | 12.705 | 4.999 | 16.064 | 90.00 | 94.76 | 90.00 | -77053.159 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21 (4) | 13.059 | 5.040 | 16.293 | 90.00 | 96.61 | 90.00 | -703.782 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 12.496 | 5.036 | 16.156 | 90.00 | 99.66 | 90.00 | -706.340 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.271 | 5.058 | 16.122 | 90.00 | 99.50 | 90.00 | -77053.196 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P21 (4) | 12.750 | 5.082 | 16.363 | 90.00 | 100.15 | 90.00 | -703.679 eV | 0.95% | 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.