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) | 9.910 | 7.776 | 11.785 | 90.00 | 96.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.117 | 8.073 | 11.084 | 90.00 | 96.03 | 90.00 | -559.518 eV | 1.98% | Download CIF |
| MACE-OFF | P21/c (14) | 9.694 | 7.685 | 11.619 | 90.00 | 96.61 | 90.00 | -109541.308 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 10.051 | 7.898 | 11.916 | 90.00 | 96.20 | 90.00 | -551.876 eV | 0.69% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.354 | 8.083 | 10.874 | 90.00 | 97.16 | 90.00 | -559.546 eV | 2.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.702 | 8.150 | 11.200 | 90.00 | 90.84 | 90.00 | -109540.807 kJ/mol | 2.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.073 | 8.402 | 11.384 | 90.00 | 90.67 | 90.00 | -551.666 eV | 2.69% | 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.