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) | 9.459 | 27.964 | 22.498 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 9.446 | 27.897 | 22.478 | 90.00 | 90.00 | 90.00 | -4002.034 eV | 0.08% | Download CIF |
| MACE-OFF | Pbca (61) | 9.246 | 27.229 | 21.804 | 90.00 | 90.00 | 90.00 | -399382.514 kJ/mol | 1.33% | Download CIF |
| UMA | Pbca (61) | 9.418 | 27.955 | 22.379 | 90.00 | 90.00 | 90.00 | -4006.827 eV | 0.16% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.450 | 27.874 | 22.181 | 90.00 | 90.00 | 90.00 | -4001.126 eV | 0.30% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.168 | 27.860 | 21.456 | 90.00 | 90.00 | 90.00 | -399381.647 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.244 | 28.320 | 21.997 | 90.00 | 90.00 | 90.00 | -4006.189 eV | 0.96% | 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.