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) | 10.481 | 6.732 | 13.835 | 90.00 | 105.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.736 | 7.182 | 13.314 | 90.00 | 107.34 | 90.00 | -624.251 eV | 2.33% | Download CIF |
| MACE-OFF Best | P21/c (14) | 10.423 | 6.677 | 13.944 | 90.00 | 106.39 | 90.00 | -107910.466 kJ/mol | 0.45% | Download CIF |
| UMA | P21/c (14) | 10.628 | 6.841 | 14.011 | 90.00 | 105.38 | 90.00 | -623.459 eV | 0.72% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.183 | 6.972 | 13.980 | 90.00 | 108.41 | 90.00 | -623.837 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.476 | 6.896 | 14.004 | 90.00 | 108.50 | 90.00 | -107910.386 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.448 | 7.087 | 14.379 | 90.00 | 106.13 | 90.00 | -623.207 eV | 1.66% | 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.