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/c (14) | 13.080 | 13.517 | 7.008 | 90.00 | 94.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.936 | 12.922 | 7.331 | 90.00 | 100.59 | 90.00 | -852.418 eV | 2.28% | Download CIF |
| MACE-OFF | P21/c (14) | 12.745 | 12.963 | 7.005 | 90.00 | 97.54 | 90.00 | -87320.019 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/c (14) | 12.814 | 13.497 | 6.919 | 90.00 | 94.49 | 90.00 | -849.623 eV | 0.61% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.699 | 13.442 | 7.534 | 90.00 | 107.18 | 90.00 | -852.230 eV | 3.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.676 | 13.367 | 7.150 | 90.00 | 106.14 | 90.00 | -87319.906 kJ/mol | 2.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.937 | 13.720 | 7.233 | 90.00 | 103.16 | 90.00 | -849.526 eV | 1.80% | 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.