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) | 5.909 | 7.356 | 27.796 | 90.00 | 93.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.858 | 7.156 | 28.193 | 90.00 | 94.82 | 90.00 | -831.817 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 5.679 | 7.320 | 28.001 | 90.00 | 95.64 | 90.00 | -99417.832 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 5.913 | 7.360 | 27.826 | 90.00 | 93.57 | 90.00 | -829.766 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.882 | 7.104 | 28.191 | 90.00 | 95.65 | 90.00 | -831.786 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.683 | 7.271 | 28.229 | 90.00 | 95.84 | 90.00 | -99417.811 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.879 | 7.495 | 28.187 | 90.00 | 94.02 | 90.00 | -829.741 eV | 0.67% | 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.