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 | P21/c (14) | 5.482 | 6.258 | 11.581 | 90.00 | 102.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.317 | 6.593 | 11.348 | 90.00 | 100.45 | 90.00 | -262.985 eV | 1.91% | Download CIF |
| MACE-OFF | P21/c (14) | 4.988 | 6.238 | 11.675 | 90.00 | 104.25 | 90.00 | -39131.166 kJ/mol | 1.86% | Download CIF |
| UMA Best | P21/c (14) | 5.524 | 6.295 | 11.613 | 90.00 | 102.42 | 90.00 | -257.372 eV | 0.28% | Download CIF |
| GAFF+MACE | C2/m (12) | 11.911 | 6.350 | 5.870 | 90.00 | 112.50 | 90.00 | -262.337 eV | 28.95% | Download CIF |
| GAFF+MACE-OFF | C2/m (12) | 12.303 | 6.190 | 5.024 | 90.00 | 112.07 | 90.00 | -39131.104 kJ/mol | 31.25% | Download CIF |
| GAFF+UMA | C2/m (12) | 11.584 | 6.328 | 5.592 | 90.00 | 103.69 | 90.00 | -257.372 eV | 27.48% | 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.