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) | 8.845 | 14.190 | 13.600 | 90.00 | 104.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.811 | 13.950 | 13.647 | 90.00 | 106.65 | 90.00 | -1197.101 eV | 0.59% | Download CIF |
| MACE-OFF | P21/c (14) | 8.772 | 14.060 | 13.348 | 90.00 | 104.66 | 90.00 | -137091.413 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21/c (14) | 8.849 | 14.196 | 13.604 | 90.00 | 104.65 | 90.00 | -1191.685 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.803 | 13.948 | 13.619 | 90.00 | 105.93 | 90.00 | -1197.099 eV | 0.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.825 | 14.149 | 13.159 | 90.00 | 103.89 | 90.00 | -137091.402 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.787 | 14.145 | 13.759 | 90.00 | 102.27 | 90.00 | -1191.620 eV | 0.58% | 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.