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) | 5.668 | 5.381 | 12.135 | 90.00 | 115.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.604 | 5.481 | 12.781 | 90.00 | 113.05 | 90.00 | -216.892 eV | 1.63% | Download CIF |
| MACE-OFF | P21/c (14) | 5.776 | 5.670 | 10.927 | 90.00 | 116.96 | 90.00 | -34924.246 kJ/mol | 2.99% | Download CIF |
| UMA Best | P21/c (14) | 5.645 | 5.406 | 12.154 | 90.00 | 115.43 | 90.00 | -215.843 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.563 | 5.379 | 12.799 | 90.00 | 113.53 | 90.00 | -216.874 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.755 | 5.694 | 10.892 | 90.00 | 116.61 | 90.00 | -34924.244 kJ/mol | 3.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.416 | 5.607 | 11.877 | 90.00 | 111.82 | 90.00 | -215.850 eV | 2.15% | 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.