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) | 5.138 | 7.354 | 19.086 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.079 | 7.477 | 17.856 | 90.00 | 90.00 | 90.00 | -456.927 eV | 1.54% | Download CIF |
| MACE-OFF | P212121 (19) | 5.067 | 7.323 | 18.199 | 90.00 | 90.00 | 90.00 | -74912.355 kJ/mol | 1.08% | Download CIF |
| UMA Best | P212121 (19) | 5.162 | 7.380 | 19.337 | 90.00 | 90.00 | 90.00 | -453.392 eV | 0.35% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.028 | 7.550 | 17.912 | 90.00 | 90.00 | 90.00 | -456.905 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.883 | 7.467 | 18.333 | 90.00 | 90.00 | 90.00 | -74912.330 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.039 | 7.535 | 19.406 | 90.00 | 90.00 | 90.00 | -453.366 eV | 1.01% | 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.