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) | 10.079 | 11.139 | 16.162 | 90.00 | 91.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.727 | 10.644 | 16.361 | 90.00 | 91.66 | 90.00 | -1127.268 eV | 1.56% | Download CIF |
| MACE-OFF | P21/c (14) | 9.940 | 11.008 | 15.885 | 90.00 | 91.37 | 90.00 | -172949.906 kJ/mol | 0.72% | Download CIF |
| UMA Best | P21/c (14) | 10.082 | 11.139 | 16.171 | 90.00 | 91.34 | 90.00 | -1121.376 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.898 | 10.202 | 16.867 | 90.00 | 93.04 | 90.00 | -1127.129 eV | 2.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.864 | 11.131 | 15.768 | 90.00 | 91.25 | 90.00 | -172949.878 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.642 | 11.918 | 16.043 | 90.00 | 91.79 | 90.00 | -1120.351 eV | 2.05% | 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.