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) | 14.527 | 11.042 | 11.860 | 90.00 | 98.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.549 | 11.369 | 11.623 | 90.00 | 96.07 | 90.00 | -1251.790 eV | 1.11% | Download CIF |
| MACE-OFF | P21/c (14) | 14.325 | 10.836 | 11.765 | 90.00 | 99.94 | 90.00 | -126954.746 kJ/mol | 0.78% | Download CIF |
| UMA Best | P21/c (14) | 14.529 | 11.046 | 11.865 | 90.00 | 98.85 | 90.00 | -1245.030 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.534 | 11.354 | 11.623 | 90.00 | 96.13 | 90.00 | -1251.793 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.192 | 11.035 | 11.539 | 90.00 | 102.16 | 90.00 | -126954.743 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.308 | 11.280 | 11.650 | 90.00 | 101.68 | 90.00 | -1244.909 eV | 1.17% | 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.