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) | 6.052 | 10.610 | 19.603 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.894 | 10.165 | 19.950 | 90.00 | 90.00 | 90.00 | -848.458 eV | 1.43% | Download CIF |
| MACE-OFF | P212121 (19) | 6.028 | 10.224 | 19.025 | 90.00 | 90.00 | 90.00 | -105909.696 kJ/mol | 1.16% | Download CIF |
| UMA Best | P212121 (19) | 6.014 | 10.591 | 19.547 | 90.00 | 90.00 | 90.00 | -845.088 eV | 0.18% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.900 | 10.228 | 19.616 | 90.00 | 90.00 | 90.00 | -848.451 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.925 | 10.238 | 18.929 | 90.00 | 90.00 | 90.00 | -105909.749 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.952 | 10.381 | 19.553 | 90.00 | 90.00 | 90.00 | -845.005 eV | 0.68% | 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.