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) | 12.331 | 13.205 | 14.693 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.682 | 12.680 | 14.055 | 90.00 | 90.00 | 90.00 | -1552.605 eV | 2.26% | Download CIF |
| MACE-OFF | Pbca (61) | 12.201 | 12.697 | 14.680 | 90.00 | 90.00 | 90.00 | -250226.143 kJ/mol | 0.83% | Download CIF |
| UMA Best | Pbca (61) | 12.327 | 13.206 | 14.689 | 90.00 | 90.00 | 90.00 | -1542.173 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.937 | 12.154 | 14.740 | 90.00 | 90.00 | 90.00 | -1552.187 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 12.021 | 12.446 | 15.255 | 90.00 | 90.00 | 90.00 | -250226.531 kJ/mol | 2.02% | Download CIF |
| GAFF+UMA | Pbca (61) | 12.280 | 12.980 | 15.099 | 90.00 | 90.00 | 90.00 | -1541.766 eV | 0.81% | 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.