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) | 7.680 | 21.265 | 13.858 | 90.00 | 108.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.605 | 21.116 | 13.775 | 90.00 | 108.90 | 90.00 | -1433.679 eV | 0.38% | Download CIF |
| MACE-OFF | P21/c (14) | 7.564 | 21.020 | 13.739 | 90.00 | 109.05 | 90.00 | -168032.535 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21/c (14) | 7.683 | 21.274 | 13.864 | 90.00 | 108.93 | 90.00 | -1426.315 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.350 | 20.443 | 13.734 | 90.00 | 114.85 | 90.00 | -1432.448 eV | 2.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.184 | 20.027 | 13.589 | 90.00 | 113.38 | 90.00 | -168032.061 kJ/mol | 2.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.268 | 20.586 | 13.767 | 90.00 | 114.00 | 90.00 | -1425.741 eV | 2.39% | 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.