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) | 8.843 | 10.396 | 21.687 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.590 | 10.318 | 21.335 | 90.00 | 90.00 | 90.00 | -1299.067 eV | 0.87% | Download CIF |
| MACE-OFF | P212121 (19) | 8.687 | 9.997 | 20.945 | 90.00 | 90.00 | 90.00 | -115409.021 kJ/mol | 1.51% | Download CIF |
| UMA Best | P212121 (19) | 8.841 | 10.385 | 21.673 | 90.00 | 90.00 | 90.00 | -1295.072 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.578 | 10.541 | 20.800 | 90.00 | 90.00 | 90.00 | -1298.729 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.737 | 10.252 | 20.604 | 90.00 | 90.00 | 90.00 | -115408.895 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.782 | 10.462 | 20.951 | 90.00 | 90.00 | 90.00 | -1294.879 eV | 0.79% | 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.