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) | 6.385 | 7.627 | 31.672 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.771 | 7.723 | 28.002 | 90.00 | 90.00 | 90.00 | -1050.615 eV | 3.15% | Download CIF |
| MACE-OFF | P212121 (19) | 6.219 | 7.435 | 30.773 | 90.00 | 90.00 | 90.00 | -108366.988 kJ/mol | 1.32% | Download CIF |
| UMA Best | P212121 (19) | 6.387 | 7.628 | 31.683 | 90.00 | 90.00 | 90.00 | -1045.994 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.773 | 7.730 | 27.980 | 90.00 | 90.00 | 90.00 | -1050.621 eV | 3.18% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.002 | 7.562 | 31.161 | 90.00 | 90.00 | 90.00 | -108367.018 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.202 | 7.608 | 31.864 | 90.00 | 90.00 | 90.00 | -1045.999 eV | 0.62% | 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.