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) | 13.252 | 15.431 | 13.974 | 90.00 | 110.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.044 | 15.095 | 13.874 | 90.00 | 110.16 | 90.00 | -1814.031 eV | 0.79% | Download CIF |
| MACE-OFF | P21/c (14) | 13.121 | 15.092 | 13.138 | 90.00 | 108.66 | 90.00 | -211985.134 kJ/mol | 1.71% | Download CIF |
| UMA Best | P21/c (14) | 13.256 | 15.437 | 13.974 | 90.00 | 110.63 | 90.00 | -1806.262 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.914 | 15.109 | 13.345 | 90.00 | 103.51 | 90.00 | -1813.784 eV | 2.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.750 | 15.207 | 12.975 | 90.00 | 92.24 | 90.00 | -211984.860 kJ/mol | 3.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.955 | 15.301 | 13.268 | 90.00 | 94.22 | 90.00 | -1805.744 eV | 2.87% | 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.