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) | 15.159 | 6.061 | 19.846 | 90.00 | 125.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.950 | 6.258 | 16.585 | 90.00 | 114.24 | 90.00 | -957.684 eV | 4.60% | Download CIF |
| MACE-OFF | P21/c (14) | 15.659 | 5.830 | 18.326 | 90.00 | 121.54 | 90.00 | -103959.684 kJ/mol | 2.87% | Download CIF |
| UMA Best | P21/c (14) | 15.184 | 6.139 | 20.181 | 90.00 | 124.91 | 90.00 | -954.149 eV | 0.62% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.892 | 6.267 | 16.396 | 90.00 | 113.60 | 90.00 | -957.644 eV | 4.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.270 | 5.821 | 18.413 | 90.00 | 120.90 | 90.00 | -103959.538 kJ/mol | 2.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.326 | 5.962 | 18.897 | 90.00 | 120.20 | 90.00 | -954.142 eV | 1.79% | 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.