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) | 15.577 | 5.855 | 18.970 | 90.00 | 102.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.446 | 5.781 | 18.757 | 90.00 | 100.67 | 90.00 | -1143.044 eV | 0.66% | Download CIF |
| MACE-OFF | P21/c (14) | 15.437 | 5.672 | 18.864 | 90.00 | 103.27 | 90.00 | -130634.972 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21/c (14) | 15.517 | 5.819 | 18.838 | 90.00 | 101.83 | 90.00 | -1137.363 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.015 | 5.958 | 18.479 | 90.00 | 98.50 | 90.00 | -1143.028 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.317 | 5.618 | 18.759 | 90.00 | 102.91 | 90.00 | -130635.117 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.833 | 6.016 | 18.676 | 90.00 | 100.21 | 90.00 | -1137.281 eV | 1.68% | 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.