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 | R-3 (148) | 21.112 | 21.112 | 20.324 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | R-3 (148) | 20.838 | 20.838 | 20.162 | 90.00 | 90.00 | 120.00 | -5136.663 eV | 0.57% | Download CIF |
| MACE-OFF | R-3 (148) | 21.076 | 21.076 | 20.223 | 90.00 | 90.00 | 120.00 | -598312.407 kJ/mol | 0.14% | Download CIF |
| UMA Best | R-3 (148) | 21.114 | 21.114 | 20.326 | 90.00 | 90.00 | 120.00 | -5116.575 eV | 0.00% | Download CIF |
| GAFF+MACE | R-3 (148) | 21.087 | 21.087 | 19.742 | 90.00 | 90.00 | 120.00 | -5135.071 eV | 0.52% | Download CIF |
| GAFF+MACE-OFF | R-3 (148) | 21.092 | 21.092 | 19.875 | 90.00 | 90.00 | 120.00 | -598312.241 kJ/mol | 0.40% | Download CIF |
| GAFF+UMA | R-3 (148) | 21.304 | 21.304 | 19.976 | 90.00 | 90.00 | 120.00 | -5115.468 eV | 0.59% | 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.