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 (4) | 6.264 | 22.663 | 12.816 | 90.00 | 93.06 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.150 | 21.942 | 12.754 | 90.00 | 94.56 | 90.00 | -1199.634 eV | 1.05% | Download CIF |
| MACE-OFF | P21 (4) | 6.089 | 22.079 | 12.481 | 90.00 | 93.94 | 90.00 | -148891.897 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21 (4) | 6.266 | 22.665 | 12.820 | 90.00 | 93.05 | 90.00 | -1194.167 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 6.190 | 21.664 | 12.836 | 90.00 | 94.64 | 90.00 | -1199.659 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.009 | 21.934 | 12.852 | 90.00 | 92.81 | 90.00 | -148891.692 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21 (4) | 6.042 | 22.277 | 13.271 | 90.00 | 92.88 | 90.00 | -1194.052 eV | 1.48% | 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.