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) | 12.348 | 18.873 | 3.994 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 12.343 | 18.506 | 3.905 | 90.00 | 90.00 | 90.00 | -636.119 eV | 0.70% | Download CIF |
| MACE-OFF | Pna21 (33) | 11.957 | 18.596 | 3.830 | 90.00 | 90.00 | 90.00 | -80408.774 kJ/mol | 1.46% | Download CIF |
| UMA Best | Pna21 (33) | 12.348 | 18.888 | 3.995 | 90.00 | 90.00 | 90.00 | -630.888 eV | 0.02% | Download CIF |
| GAFF+MACE | Pna21 (33) | 12.630 | 18.613 | 3.798 | 90.00 | 90.00 | 90.00 | -635.922 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 12.040 | 18.574 | 3.805 | 90.00 | 90.00 | 90.00 | -80408.768 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | Pna21 (33) | 12.476 | 18.792 | 3.878 | 90.00 | 90.00 | 90.00 | -630.805 eV | 0.73% | 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.