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 | P-1 (2) | 5.873 | 10.313 | 16.146 | 90.17 | 90.17 | 90.09 | - | - | Download CIF |
| MACE | P-1 (2) | 5.729 | 10.865 | 14.040 | 93.99 | 90.07 | 90.64 | -588.499 eV | 3.89% | Download CIF |
| MACE-OFF Best | P-1 (2) | 5.818 | 10.310 | 15.907 | 90.38 | 90.20 | 90.25 | -70505.261 kJ/mol | 0.45% | Download CIF |
| UMA | P-1 (2) | 5.961 | 10.560 | 16.374 | 89.98 | 89.66 | 89.99 | -586.108 eV | 0.96% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.662 | 10.736 | 14.502 | 89.87 | 89.80 | 89.94 | -588.251 eV | 3.05% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.845 | 10.367 | 15.457 | 87.80 | 89.56 | 88.84 | -70505.388 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.982 | 10.526 | 16.383 | 90.48 | 90.49 | 90.04 | -586.009 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.