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) | 10.105 | 16.284 | 9.921 | 90.00 | 100.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.846 | 16.633 | 10.678 | 90.00 | 102.28 | 90.00 | -1075.869 eV | 3.88% | Download CIF |
| MACE-OFF | P21/c (14) | 9.809 | 15.944 | 9.528 | 90.00 | 97.88 | 90.00 | -124201.150 kJ/mol | 1.72% | Download CIF |
| UMA Best | P21/c (14) | 10.107 | 16.292 | 9.921 | 90.00 | 100.30 | 90.00 | -1069.440 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.832 | 16.697 | 10.661 | 90.00 | 102.69 | 90.00 | -1075.869 eV | 3.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.784 | 16.396 | 9.236 | 90.00 | 97.51 | 90.00 | -124201.037 kJ/mol | 2.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.059 | 16.947 | 9.358 | 90.00 | 99.02 | 90.00 | -1069.339 eV | 1.82% | 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.