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) | 9.839 | 18.598 | 14.176 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.880 | 18.099 | 14.244 | 90.00 | 90.00 | 90.00 | -1854.571 eV | 0.60% | Download CIF |
| MACE-OFF | Pbca (61) | 9.841 | 18.088 | 14.337 | 90.00 | 90.00 | 90.00 | -211949.475 kJ/mol | 0.65% | Download CIF |
| UMA Best | Pbca (61) | 9.854 | 18.565 | 14.218 | 90.00 | 90.00 | 90.00 | -1846.905 eV | 0.10% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.937 | 17.940 | 14.266 | 90.00 | 90.00 | 90.00 | -1854.610 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.429 | 18.524 | 14.722 | 90.00 | 90.00 | 90.00 | -211948.881 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.459 | 18.833 | 14.748 | 90.00 | 90.00 | 90.00 | -1846.495 eV | 1.53% | 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.