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) | 7.407 | 8.017 | 10.220 | 90.00 | 101.89 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 7.407 | 8.017 | 10.220 | 90.00 | 101.89 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 7.174 | 7.903 | 9.897 | 90.00 | 97.40 | 90.00 | -53194.276 kJ/mol | 1.70% | Download CIF |
| UMA | P21/c (14) | 7.367 | 7.991 | 10.132 | 90.00 | 102.03 | 90.00 | -426.996 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.313 | 7.970 | 9.788 | 90.00 | 103.65 | 90.00 | -426.746 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.221 | 7.616 | 10.053 | 90.00 | 97.88 | 90.00 | -53194.304 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.433 | 7.873 | 10.144 | 90.00 | 100.24 | 90.00 | -426.940 eV | 0.63% | 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.