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) | 10.657 | 25.715 | 11.168 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.486 | 24.693 | 11.133 | 90.00 | 90.00 | 90.00 | -2120.645 eV | 0.98% | Download CIF |
| MACE-OFF | Pbca (61) | 10.517 | 25.572 | 10.887 | 90.00 | 90.00 | 90.00 | -240075.498 kJ/mol | 0.73% | Download CIF |
| UMA Best | Pbca (61) | 10.685 | 25.752 | 11.187 | 90.00 | 90.00 | 90.00 | -2113.277 eV | 0.10% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.494 | 24.360 | 11.257 | 90.00 | 90.00 | 90.00 | -2120.648 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.617 | 24.431 | 11.343 | 90.00 | 90.00 | 90.00 | -240075.528 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.009 | 24.413 | 11.626 | 90.00 | 90.00 | 90.00 | -2113.105 eV | 2.08% | 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.