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) | 8.962 | 7.950 | 25.603 | 90.00 | 103.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.797 | 7.928 | 25.526 | 90.00 | 102.85 | 90.00 | -1153.111 eV | 0.49% | Download CIF |
| MACE-OFF | P21/c (14) | 8.658 | 7.850 | 24.761 | 90.00 | 104.39 | 90.00 | -132938.179 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21/c (14) | 8.938 | 7.974 | 25.067 | 90.00 | 103.95 | 90.00 | -1152.355 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.980 | 8.037 | 24.065 | 90.00 | 101.50 | 90.00 | -1152.320 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.833 | 7.966 | 23.716 | 90.00 | 102.53 | 90.00 | -132937.908 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.932 | 7.992 | 24.741 | 90.00 | 103.41 | 90.00 | -1152.258 eV | 0.74% | 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.