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 | P212121 (19) | 11.818 | 12.371 | 18.764 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 11.665 | 12.887 | 17.249 | 90.00 | 90.00 | 90.00 | -1843.815 eV | 2.26% | Download CIF |
| MACE-OFF | P212121 (19) | 11.214 | 12.366 | 18.117 | 90.00 | 90.00 | 90.00 | -205112.646 kJ/mol | 1.43% | Download CIF |
| UMA Best | P212121 (19) | 11.815 | 12.378 | 18.763 | 90.00 | 90.00 | 90.00 | -1834.178 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 11.811 | 13.279 | 16.401 | 90.00 | 90.00 | 90.00 | -1842.877 eV | 3.33% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 12.483 | 12.730 | 16.306 | 90.00 | 90.00 | 90.00 | -205112.441 kJ/mol | 3.60% | Download CIF |
| GAFF+UMA | P212121 (19) | 12.171 | 13.469 | 16.619 | 90.00 | 90.00 | 90.00 | -1833.586 eV | 3.88% | 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.