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) | 19.237 | 19.785 | 12.577 | 90.00 | 107.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.825 | 19.182 | 12.490 | 90.00 | 108.60 | 90.00 | -2916.290 eV | 1.04% | Download CIF |
| MACE-OFF | P21/c (14) | 19.053 | 19.338 | 12.338 | 90.00 | 106.89 | 90.00 | -332019.279 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 19.238 | 19.751 | 12.666 | 90.00 | 108.54 | 90.00 | -2901.553 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.702 | 19.143 | 12.369 | 90.00 | 108.29 | 90.00 | -2916.761 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.004 | 19.438 | 12.412 | 90.00 | 107.24 | 90.00 | -332019.266 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.189 | 19.887 | 12.732 | 90.00 | 106.86 | 90.00 | -2901.501 eV | 0.44% | 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.