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) | 7.761 | 11.500 | 14.277 | 90.00 | 108.63 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 7.376 | 11.119 | 13.942 | 90.00 | 110.67 | 90.00 | -792.243 eV | 1.96% | Download CIF |
| MACE-OFF | Pc (7) | 7.628 | 11.294 | 14.207 | 90.00 | 109.71 | 90.00 | -131386.362 kJ/mol | 0.76% | Download CIF |
| UMA Best | Pc (7) | 7.768 | 11.522 | 14.354 | 90.00 | 108.49 | 90.00 | -781.880 eV | 0.15% | Download CIF |
| GAFF+MACE | Pc (7) | 7.346 | 11.091 | 14.132 | 90.00 | 110.64 | 90.00 | -792.237 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 7.540 | 11.186 | 14.339 | 90.00 | 109.25 | 90.00 | -131386.347 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | Pc (7) | 7.718 | 11.441 | 14.563 | 90.00 | 108.31 | 90.00 | -781.856 eV | 0.54% | 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.