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) | 14.187 | 8.212 | 21.470 | 90.00 | 97.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.913 | 8.051 | 21.222 | 90.00 | 96.64 | 90.00 | -1634.677 eV | 0.88% | Download CIF |
| MACE-OFF | P21/c (14) | 13.745 | 7.998 | 20.845 | 90.00 | 95.64 | 90.00 | -168207.478 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21/c (14) | 14.148 | 8.145 | 21.378 | 90.00 | 96.89 | 90.00 | -1628.505 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.711 | 8.067 | 21.205 | 90.00 | 94.66 | 90.00 | -1634.712 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.724 | 8.105 | 20.565 | 90.00 | 92.87 | 90.00 | -168207.437 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.952 | 8.257 | 20.814 | 90.00 | 92.91 | 90.00 | -1628.388 eV | 1.26% | 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.