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) | 7.977 | 24.482 | 8.002 | 90.00 | 97.82 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.845 | 24.312 | 7.877 | 90.00 | 96.34 | 90.00 | -1064.582 eV | 0.79% | Download CIF |
| MACE-OFF | P21 (4) | 7.766 | 24.000 | 7.827 | 90.00 | 97.26 | 90.00 | -115607.742 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21 (4) | 7.979 | 24.486 | 8.004 | 90.00 | 97.82 | 90.00 | -1058.930 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 7.887 | 24.138 | 7.909 | 90.00 | 100.26 | 90.00 | -1064.072 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.769 | 24.279 | 7.820 | 90.00 | 98.87 | 90.00 | -115607.607 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21 (4) | 7.958 | 24.669 | 7.976 | 90.00 | 99.34 | 90.00 | -1058.733 eV | 0.36% | 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.