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) | 6.464 | 11.433 | 16.172 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.355 | 11.261 | 15.798 | 90.00 | 90.00 | 90.00 | -774.512 eV | 0.92% | Download CIF |
| MACE-OFF | P212121 (19) | 5.683 | 11.778 | 15.675 | 90.00 | 90.00 | 90.00 | -86658.210 kJ/mol | 3.03% | Download CIF |
| UMA Best | P212121 (19) | 6.468 | 11.440 | 16.175 | 90.00 | 90.00 | 90.00 | -770.473 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.426 | 10.982 | 16.125 | 90.00 | 90.00 | 90.00 | -774.547 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.008 | 11.059 | 16.171 | 90.00 | 90.00 | 90.00 | -86657.933 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.500 | 11.056 | 16.270 | 90.00 | 90.00 | 90.00 | -770.430 eV | 0.74% | 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.