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 | P21 (4) | 11.517 | 7.145 | 14.585 | 90.00 | 108.78 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.037 | 7.004 | 14.300 | 90.00 | 110.17 | 90.00 | -714.185 eV | 1.48% | Download CIF |
| MACE-OFF | P21 (4) | 11.443 | 6.987 | 14.475 | 90.00 | 109.63 | 90.00 | -86994.817 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21 (4) | 11.530 | 7.151 | 14.601 | 90.00 | 108.81 | 90.00 | -712.421 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 10.860 | 7.023 | 14.813 | 90.00 | 108.49 | 90.00 | -714.056 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.949 | 7.014 | 14.934 | 90.00 | 108.25 | 90.00 | -86994.720 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21 (4) | 11.022 | 7.156 | 15.213 | 90.00 | 107.59 | 90.00 | -712.337 eV | 1.57% | 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.