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 | R-3 (148) | 26.265 | 26.265 | 7.905 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | R-3 (148) | 26.271 | 26.271 | 7.597 | 90.00 | 90.00 | 120.00 | -2992.498 eV | 0.66% | Download CIF |
| MACE-OFF | R-3 (148) | 26.237 | 26.237 | 7.741 | 90.00 | 90.00 | 120.00 | -346093.789 kJ/mol | 0.38% | Download CIF |
| UMA Best | R-3 (148) | 26.269 | 26.269 | 7.906 | 90.00 | 90.00 | 120.00 | -2980.119 eV | 0.01% | Download CIF |
| GAFF+MACE | R-3 (148) | 26.385 | 26.385 | 7.526 | 90.00 | 90.00 | 120.00 | -2992.498 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | R-3 (148) | 26.092 | 26.092 | 7.704 | 90.00 | 90.00 | 120.00 | -346093.651 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | R-3 (148) | 26.697 | 26.697 | 7.795 | 90.00 | 90.00 | 120.00 | -2979.838 eV | 0.78% | 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.