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) | 6.275 | 9.772 | 14.037 | 90.00 | 90.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.181 | 9.765 | 14.456 | 90.00 | 91.70 | 90.00 | -594.080 eV | 0.82% | Download CIF |
| MACE-OFF | P21/c (14) | 6.115 | 9.771 | 13.873 | 90.00 | 90.68 | 90.00 | -84741.258 kJ/mol | 0.65% | Download CIF |
| UMA Best | P21/c (14) | 6.277 | 9.775 | 14.038 | 90.00 | 90.95 | 90.00 | -591.968 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.943 | 9.791 | 15.043 | 90.00 | 90.38 | 90.00 | -594.120 eV | 2.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.111 | 9.784 | 13.879 | 90.00 | 90.58 | 90.00 | -84741.258 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.342 | 9.884 | 14.512 | 90.00 | 92.10 | 90.00 | -591.991 eV | 1.04% | 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.