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/c (14) | 10.819 | 7.322 | 18.568 | 90.00 | 123.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.527 | 7.276 | 17.999 | 90.00 | 120.81 | 90.00 | -769.258 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 10.851 | 7.124 | 17.822 | 90.00 | 124.82 | 90.00 | -111409.271 kJ/mol | 1.25% | Download CIF |
| UMA Best | P21/c (14) | 10.821 | 7.323 | 18.566 | 90.00 | 124.07 | 90.00 | -765.805 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.446 | 7.268 | 17.980 | 90.00 | 121.15 | 90.00 | -769.334 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.026 | 7.097 | 18.130 | 90.00 | 126.23 | 90.00 | -111409.216 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.195 | 7.239 | 18.679 | 90.00 | 126.41 | 90.00 | -765.740 eV | 1.10% | 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.