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) | 12.227 | 13.365 | 15.879 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 12.123 | 13.349 | 15.284 | 90.00 | 90.00 | 90.00 | -1536.355 eV | 0.79% | Download CIF |
| MACE-OFF | P212121 (19) | 11.967 | 13.318 | 15.987 | 90.00 | 90.00 | 90.00 | -301548.608 kJ/mol | 0.53% | Download CIF |
| UMA Best | P212121 (19) | 12.264 | 13.406 | 15.901 | 90.00 | 90.00 | 90.00 | -1527.691 eV | 0.12% | Download CIF |
| GAFF+MACE | P212121 (19) | 12.158 | 13.395 | 15.407 | 90.00 | 90.00 | 90.00 | -1536.008 eV | 0.63% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 12.256 | 13.348 | 15.493 | 90.00 | 90.00 | 90.00 | -301548.466 kJ/mol | 0.47% | Download CIF |
| GAFF+UMA | P212121 (19) | 12.450 | 13.405 | 15.650 | 90.00 | 90.00 | 90.00 | -1527.450 eV | 0.60% | 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.