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) | 8.359 | 16.099 | 14.193 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.443 | 15.462 | 14.482 | 90.00 | 90.00 | 90.00 | -1362.957 eV | 1.17% | Download CIF |
| MACE-OFF | Pbca (61) | 8.110 | 15.996 | 14.032 | 90.00 | 90.00 | 90.00 | -157583.875 kJ/mol | 0.79% | Download CIF |
| UMA Best | Pbca (61) | 8.361 | 16.103 | 14.195 | 90.00 | 90.00 | 90.00 | -1357.716 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.454 | 15.450 | 14.475 | 90.00 | 90.00 | 90.00 | -1362.963 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.233 | 16.251 | 13.773 | 90.00 | 90.00 | 90.00 | -157583.686 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.363 | 16.232 | 14.090 | 90.00 | 90.00 | 90.00 | -1357.627 eV | 0.27% | 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.