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) | 14.149 | 9.257 | 11.577 | 90.00 | 95.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.931 | 9.115 | 11.311 | 90.00 | 91.83 | 90.00 | -982.884 eV | 1.26% | Download CIF |
| MACE-OFF | P21/c (14) | 13.900 | 9.028 | 11.351 | 90.00 | 95.94 | 90.00 | -116160.165 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21/c (14) | 14.158 | 9.233 | 11.519 | 90.00 | 95.93 | 90.00 | -976.714 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.074 | 9.108 | 11.191 | 90.00 | 90.54 | 90.00 | -982.865 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.576 | 9.160 | 10.585 | 90.00 | 90.83 | 90.00 | -116160.152 kJ/mol | 2.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.867 | 9.313 | 10.859 | 90.00 | 91.17 | 90.00 | -976.535 eV | 2.41% | 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.