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 (4) | 11.365 | 4.921 | 11.620 | 90.00 | 95.47 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.302 | 4.905 | 11.605 | 90.00 | 94.96 | 90.00 | -461.626 eV | 0.22% | Download CIF |
| MACE-OFF | P21 (4) | 11.198 | 4.869 | 11.416 | 90.00 | 95.26 | 90.00 | -56898.006 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21 (4) | 11.391 | 4.923 | 11.628 | 90.00 | 95.45 | 90.00 | -460.002 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 11.333 | 4.761 | 11.861 | 90.00 | 93.99 | 90.00 | -461.351 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.352 | 4.807 | 11.475 | 90.00 | 94.72 | 90.00 | -56897.945 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P21 (4) | 11.508 | 4.813 | 11.783 | 90.00 | 94.73 | 90.00 | -459.858 eV | 0.88% | 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.