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 | P212121 (19) | 9.751 | 10.426 | 26.409 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.279 | 10.378 | 26.238 | 90.00 | 90.00 | 90.00 | -1734.628 eV | 0.99% | Download CIF |
| MACE-OFF | P212121 (19) | 9.404 | 10.230 | 25.731 | 90.00 | 90.00 | 90.00 | -210944.725 kJ/mol | 1.33% | Download CIF |
| UMA Best | P212121 (19) | 9.751 | 10.430 | 26.415 | 90.00 | 90.00 | 90.00 | -1727.441 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.134 | 10.066 | 26.793 | 90.00 | 90.00 | 90.00 | -1734.893 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.225 | 10.186 | 26.496 | 90.00 | 90.00 | 90.00 | -210944.326 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.496 | 10.235 | 26.791 | 90.00 | 90.00 | 90.00 | -1727.027 eV | 0.98% | 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.