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) | 3.909 | 13.576 | 14.819 | 90.00 | 99.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.865 | 13.426 | 14.429 | 90.00 | 100.57 | 90.00 | -490.299 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 3.748 | 13.158 | 14.756 | 90.00 | 97.81 | 90.00 | -61904.331 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21/c (14) | 3.915 | 13.563 | 14.733 | 90.00 | 98.89 | 90.00 | -488.009 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.852 | 13.523 | 14.490 | 90.00 | 102.06 | 90.00 | -490.270 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.704 | 13.264 | 14.526 | 90.00 | 94.39 | 90.00 | -61904.300 kJ/mol | 2.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.852 | 13.391 | 14.499 | 90.00 | 95.51 | 90.00 | -487.958 eV | 1.17% | 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.