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 | Pna21 (33) | 21.991 | 13.941 | 6.332 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 21.382 | 13.889 | 6.031 | 90.00 | 90.00 | 90.00 | -1273.313 eV | 1.31% | Download CIF |
| MACE-OFF | Pna21 (33) | 21.475 | 13.781 | 6.046 | 90.00 | 90.00 | 90.00 | -133280.320 kJ/mol | 1.33% | Download CIF |
| UMA Best | Pna21 (33) | 21.784 | 13.973 | 6.149 | 90.00 | 90.00 | 90.00 | -1267.698 eV | 0.68% | Download CIF |
| GAFF+MACE | Pna21 (33) | 21.333 | 13.840 | 6.049 | 90.00 | 90.00 | 90.00 | -1273.308 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 21.698 | 13.368 | 6.112 | 90.00 | 90.00 | 90.00 | -133280.611 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | Pna21 (33) | 21.898 | 13.267 | 6.337 | 90.00 | 90.00 | 90.00 | -1268.178 eV | 0.89% | 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.