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 | Pbca (61) | 13.323 | 13.347 | 18.983 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 12.530 | 13.942 | 18.376 | 90.00 | 90.00 | 90.00 | -2314.850 eV | 2.27% | Download CIF |
| MACE-OFF | Pbca (61) | 13.138 | 18.814 | 13.166 | 90.00 | 90.00 | 90.00 | -249390.631 kJ/mol | 12.17% | Download CIF |
| UMA Best | Pbca (61) | 13.315 | 13.343 | 18.976 | 90.00 | 90.00 | 90.00 | -2306.187 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbca (61) | 12.516 | 14.165 | 18.130 | 90.00 | 90.00 | 90.00 | -2314.880 eV | 2.78% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 13.343 | 17.323 | 13.615 | 90.00 | 90.00 | 90.00 | -249390.803 kJ/mol | 9.70% | Download CIF |
| GAFF+UMA | Pbca (61) | 13.299 | 18.979 | 13.309 | 90.00 | 90.00 | 90.00 | -2305.994 eV | 12.05% | 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.