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) | 13.033 | 15.396 | 6.156 | 90.00 | 99.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.784 | 14.829 | 5.981 | 90.00 | 97.71 | 90.00 | -815.169 eV | 1.58% | Download CIF |
| MACE-OFF | P21/c (14) | 12.961 | 14.922 | 5.940 | 90.00 | 97.52 | 90.00 | -111092.603 kJ/mol | 1.38% | Download CIF |
| UMA Best | P21/c (14) | 13.031 | 15.414 | 6.165 | 90.00 | 99.45 | 90.00 | -808.776 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.792 | 14.984 | 5.909 | 90.00 | 97.35 | 90.00 | -815.100 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.949 | 15.145 | 5.858 | 90.00 | 97.33 | 90.00 | -111092.587 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.008 | 15.691 | 6.040 | 90.00 | 99.13 | 90.00 | -808.685 eV | 0.71% | 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.