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) | 15.090 | 17.409 | 15.111 | 90.00 | 101.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.130 | 16.730 | 15.081 | 90.00 | 102.29 | 90.00 | -2471.838 eV | 0.85% | Download CIF |
| MACE-OFF | P21/c (14) | 14.889 | 16.782 | 14.655 | 90.00 | 100.51 | 90.00 | -277353.187 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21/c (14) | 15.120 | 17.027 | 14.998 | 90.00 | 101.02 | 90.00 | -2462.251 eV | 0.52% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.876 | 18.316 | 12.674 | 90.00 | 109.18 | 90.00 | -2474.374 eV | 6.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.959 | 16.861 | 14.978 | 90.00 | 99.03 | 90.00 | -277350.181 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.713 | 17.747 | 14.850 | 90.00 | 100.22 | 90.00 | -2460.975 eV | 1.10% | 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.