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) | 13.951 | 17.554 | 14.841 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 13.621 | 17.238 | 14.572 | 90.00 | 90.00 | 90.00 | -2403.985 eV | 1.00% | Download CIF |
| MACE-OFF | Pbca (61) | 13.850 | 17.382 | 14.793 | 90.00 | 90.00 | 90.00 | -326511.636 kJ/mol | 0.34% | Download CIF |
| UMA Best | Pbca (61) | 13.957 | 17.555 | 14.842 | 90.00 | 90.00 | 90.00 | -2388.526 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 13.690 | 17.267 | 14.463 | 90.00 | 90.00 | 90.00 | -2403.988 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 13.846 | 17.377 | 14.772 | 90.00 | 90.00 | 90.00 | -326511.673 kJ/mol | 0.37% | Download CIF |
| GAFF+UMA | Pbca (61) | 13.951 | 17.572 | 14.781 | 90.00 | 90.00 | 90.00 | -2388.488 eV | 0.08% | 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.