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) | 9.709 | 11.201 | 13.126 | 90.00 | 96.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.843 | 11.658 | 12.573 | 90.00 | 95.95 | 90.00 | -944.985 eV | 1.66% | Download CIF |
| MACE-OFF Best | P21/c (14) | 9.588 | 11.120 | 13.081 | 90.00 | 97.24 | 90.00 | -167063.018 kJ/mol | 0.45% | Download CIF |
| UMA | P21/c (14) | 9.825 | 11.320 | 13.197 | 90.00 | 96.80 | 90.00 | -940.225 eV | 0.49% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.832 | 11.724 | 12.517 | 90.00 | 95.38 | 90.00 | -944.981 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.661 | 11.018 | 13.088 | 90.00 | 97.38 | 90.00 | -167063.014 kJ/mol | 0.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.131 | 11.108 | 13.018 | 90.00 | 95.85 | 90.00 | -940.050 eV | 1.06% | 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.