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) | 14.139 | 8.277 | 12.095 | 90.00 | 106.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.149 | 8.179 | 12.110 | 90.00 | 104.17 | 90.00 | -961.339 eV | 0.44% | Download CIF |
| MACE-OFF | P21/c (14) | 13.733 | 8.175 | 11.770 | 90.00 | 106.46 | 90.00 | -95894.830 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 14.146 | 8.279 | 12.100 | 90.00 | 106.50 | 90.00 | -956.475 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.944 | 8.210 | 12.253 | 90.00 | 101.45 | 90.00 | -961.342 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.636 | 8.301 | 11.758 | 90.00 | 106.06 | 90.00 | -95894.638 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.905 | 8.354 | 12.137 | 90.00 | 104.09 | 90.00 | -956.335 eV | 0.71% | 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.