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) | 15.446 | 9.027 | 12.686 | 90.00 | 97.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.625 | 7.353 | 12.786 | 90.00 | 100.12 | 90.00 | -1008.277 eV | 3.68% | Download CIF |
| MACE-OFF | P21/c (14) | 15.349 | 7.637 | 12.794 | 90.00 | 98.67 | 90.00 | -129718.904 kJ/mol | 2.94% | Download CIF |
| UMA Best | P21/c (14) | 15.533 | 8.087 | 12.724 | 90.00 | 97.83 | 90.00 | -1005.498 eV | 1.93% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.779 | 7.199 | 12.751 | 90.00 | 99.46 | 90.00 | -1008.253 eV | 4.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.402 | 7.643 | 12.604 | 90.00 | 97.52 | 90.00 | -129718.890 kJ/mol | 2.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.089 | 8.103 | 12.012 | 90.00 | 94.53 | 90.00 | -1005.217 eV | 3.54% | 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.