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) | 10.004 | 22.999 | 11.032 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.022 | 22.983 | 11.030 | 90.00 | 90.00 | 90.00 | -1537.897 eV | 0.05% | Download CIF |
| MACE-OFF | Pbca (61) | 10.025 | 22.124 | 11.057 | 90.00 | 90.00 | 90.00 | -313256.039 kJ/mol | 0.71% | Download CIF |
| UMA | Pbca (61) | 10.105 | 23.338 | 11.161 | 90.00 | 90.00 | 90.00 | -1529.813 eV | 0.61% | Download CIF |
| GAFF+MACE Best | Pbca (61) | 10.004 | 22.999 | 11.032 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.508 | 21.391 | 10.803 | 90.00 | 90.00 | 90.00 | -313253.638 kJ/mol | 2.35% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.317 | 22.594 | 11.298 | 90.00 | 90.00 | 90.00 | -1527.236 eV | 1.22% | 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.