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) | 6.974 | 12.780 | 8.293 | 90.00 | 104.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.854 | 13.099 | 8.205 | 90.00 | 104.76 | 90.00 | -488.511 eV | 0.88% | Download CIF |
| MACE-OFF | P21/c (14) | 6.805 | 12.597 | 8.315 | 90.00 | 105.30 | 90.00 | -57885.667 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21/c (14) | 6.981 | 12.782 | 8.301 | 90.00 | 104.74 | 90.00 | -485.064 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.831 | 13.298 | 8.210 | 90.00 | 104.64 | 90.00 | -488.500 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.817 | 12.600 | 8.316 | 90.00 | 105.81 | 90.00 | -57885.725 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.866 | 12.751 | 8.283 | 90.00 | 105.06 | 90.00 | -485.065 eV | 0.35% | 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.