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) | 7.887 | 21.887 | 10.999 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.796 | 21.832 | 10.820 | 90.00 | 90.00 | 90.00 | -1311.598 eV | 0.51% | Download CIF |
| MACE-OFF | Pbca (61) | 7.678 | 21.463 | 11.010 | 90.00 | 90.00 | 90.00 | -143814.805 kJ/mol | 0.78% | Download CIF |
| UMA Best | Pbca (61) | 7.888 | 21.894 | 11.001 | 90.00 | 90.00 | 90.00 | -1304.238 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.943 | 21.429 | 10.747 | 90.00 | 90.00 | 90.00 | -1311.199 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.683 | 21.232 | 11.112 | 90.00 | 90.00 | 90.00 | -143814.573 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.802 | 21.651 | 11.160 | 90.00 | 90.00 | 90.00 | -1304.119 eV | 0.60% | 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.