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) | 15.658 | 14.248 | 11.367 | 90.00 | 109.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.421 | 14.216 | 11.222 | 90.00 | 109.35 | 90.00 | -1614.916 eV | 0.53% | Download CIF |
| MACE-OFF | P21/c (14) | 15.274 | 14.089 | 11.036 | 90.00 | 109.23 | 90.00 | -170792.131 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21/c (14) | 15.490 | 14.241 | 11.331 | 90.00 | 109.47 | 90.00 | -1607.448 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.049 | 14.068 | 11.204 | 90.00 | 108.99 | 90.00 | -1614.839 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.177 | 14.123 | 11.110 | 90.00 | 109.83 | 90.00 | -170791.979 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.394 | 14.162 | 11.291 | 90.00 | 110.57 | 90.00 | -1607.375 eV | 0.57% | 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.