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) | 14.549 | 11.195 | 13.694 | 90.00 | 110.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.139 | 10.988 | 12.941 | 90.00 | 108.89 | 90.00 | -1338.661 eV | 1.81% | Download CIF |
| MACE-OFF | P21/c (14) | 14.245 | 10.832 | 13.537 | 90.00 | 111.41 | 90.00 | -149812.791 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 14.565 | 11.110 | 13.693 | 90.00 | 110.52 | 90.00 | -1330.930 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.184 | 11.022 | 12.791 | 90.00 | 108.86 | 90.00 | -1338.640 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.120 | 11.162 | 13.632 | 90.00 | 114.86 | 90.00 | -149812.894 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.453 | 11.315 | 13.795 | 90.00 | 114.15 | 90.00 | -1330.911 eV | 0.78% | 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.