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) | 15.423 | 8.145 | 22.424 | 90.00 | 111.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.102 | 8.306 | 21.697 | 90.00 | 111.22 | 90.00 | -1749.865 eV | 1.27% | Download CIF |
| MACE-OFF | P21/c (14) | 15.289 | 7.894 | 22.368 | 90.00 | 113.27 | 90.00 | -179357.996 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 15.426 | 8.146 | 22.427 | 90.00 | 111.80 | 90.00 | -1743.376 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.526 | 8.607 | 21.033 | 90.00 | 107.88 | 90.00 | -1750.203 eV | 3.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.663 | 7.972 | 21.672 | 90.00 | 108.42 | 90.00 | -179358.042 kJ/mol | 2.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.274 | 8.127 | 22.458 | 90.00 | 112.13 | 90.00 | -1743.151 eV | 0.25% | 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.