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 | C2/c (15) | 28.315 | 7.858 | 18.022 | 90.00 | 104.14 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 28.077 | 7.583 | 17.332 | 90.00 | 102.48 | 90.00 | -2504.835 eV | 1.51% | Download CIF |
| MACE-OFF | C2/c (15) | 27.828 | 7.738 | 17.575 | 90.00 | 103.77 | 90.00 | -258559.431 kJ/mol | 0.99% | Download CIF |
| UMA Best | C2/c (15) | 28.301 | 7.803 | 17.795 | 90.00 | 104.00 | 90.00 | -2492.469 eV | 0.35% | Download CIF |
| GAFF+MACE | C2/c (15) | 28.345 | 7.522 | 17.013 | 90.00 | 101.60 | 90.00 | -2505.182 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 27.648 | 7.733 | 17.340 | 90.00 | 103.87 | 90.00 | -258559.606 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | C2/c (15) | 27.297 | 7.982 | 17.773 | 90.00 | 104.64 | 90.00 | -2492.179 eV | 1.14% | 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.