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) | 7.836 | 9.600 | 12.054 | 90.00 | 96.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.466 | 9.357 | 11.253 | 90.00 | 95.41 | 90.00 | -584.940 eV | 2.42% | Download CIF |
| MACE-OFF | P21/c (14) | 7.654 | 9.252 | 11.447 | 90.00 | 94.56 | 90.00 | -62299.332 kJ/mol | 2.01% | Download CIF |
| UMA Best | P21/c (14) | 7.841 | 9.604 | 12.058 | 90.00 | 96.51 | 90.00 | -580.575 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.281 | 9.651 | 11.156 | 90.00 | 97.00 | 90.00 | -584.958 eV | 2.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.655 | 9.244 | 11.454 | 90.00 | 93.98 | 90.00 | -62299.338 kJ/mol | 2.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.583 | 10.223 | 11.895 | 90.00 | 101.74 | 90.00 | -580.461 eV | 2.32% | 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.