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) | 15.436 | 11.838 | 10.244 | 90.00 | 92.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.865 | 11.439 | 9.851 | 90.00 | 92.08 | 90.00 | -1238.735 eV | 1.82% | Download CIF |
| MACE-OFF | P21/c (14) | 15.364 | 11.500 | 9.999 | 90.00 | 92.13 | 90.00 | -133314.177 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 15.438 | 11.829 | 10.245 | 90.00 | 92.02 | 90.00 | -1228.599 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.848 | 11.457 | 9.825 | 90.00 | 92.27 | 90.00 | -1238.747 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.401 | 11.628 | 9.939 | 90.00 | 92.70 | 90.00 | -133314.116 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.441 | 11.852 | 10.094 | 90.00 | 92.59 | 90.00 | -1228.565 eV | 0.32% | 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.