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) | 7.952 | 7.439 | 12.592 | 90.00 | 95.91 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.867 | 7.310 | 12.356 | 90.00 | 94.96 | 90.00 | -518.934 eV | 0.87% | Download CIF |
| MACE-OFF | P21 (4) | 7.785 | 7.164 | 12.325 | 90.00 | 96.19 | 90.00 | -58141.117 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21 (4) | 7.954 | 7.437 | 12.598 | 90.00 | 95.90 | 90.00 | -516.669 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 7.882 | 7.268 | 12.326 | 90.00 | 94.86 | 90.00 | -518.936 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.798 | 7.173 | 12.144 | 90.00 | 97.86 | 90.00 | -58141.116 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21 (4) | 7.929 | 7.540 | 12.299 | 90.00 | 97.47 | 90.00 | -516.659 eV | 0.81% | 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.