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 | P-1 (2) | 12.523 | 13.196 | 13.816 | 98.14 | 110.17 | 116.93 | - | - | Download CIF |
| MACE | P-1 (2) | 11.747 | 12.710 | 13.567 | 98.89 | 111.07 | 113.58 | -1205.221 eV | 2.41% | Download CIF |
| MACE-OFF | P-1 (2) | 12.170 | 12.796 | 13.623 | 98.06 | 110.12 | 115.59 | -127589.394 kJ/mol | 1.34% | Download CIF |
| UMA Best | P-1 (2) | 12.524 | 13.198 | 13.820 | 98.15 | 110.17 | 116.92 | -1199.849 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.711 | 12.691 | 13.567 | 98.67 | 111.25 | 113.43 | -1205.223 eV | 2.49% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 12.052 | 12.769 | 13.617 | 98.16 | 110.11 | 114.99 | -127589.392 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P-1 (2) | 12.302 | 13.102 | 13.797 | 98.15 | 110.21 | 115.99 | -1199.869 eV | 0.53% | 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.