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) | 12.040 | 12.808 | 16.821 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.327 | 12.614 | 16.328 | 90.00 | 90.00 | 90.00 | -1639.203 eV | 1.73% | Download CIF |
| MACE-OFF | Pbca (61) | 11.794 | 12.639 | 16.266 | 90.00 | 90.00 | 90.00 | -217909.869 kJ/mol | 1.11% | Download CIF |
| UMA Best | Pbca (61) | 11.909 | 13.062 | 16.790 | 90.00 | 90.00 | 90.00 | -1627.697 eV | 0.54% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.852 | 12.979 | 16.348 | 90.00 | 90.00 | 90.00 | -1638.869 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.817 | 12.652 | 16.220 | 90.00 | 90.00 | 90.00 | -217909.874 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | Pbca (61) | 12.124 | 13.169 | 16.408 | 90.00 | 90.00 | 90.00 | -1627.823 eV | 0.99% | 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.