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 | Pna21 (33) | 11.467 | 8.756 | 11.934 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 11.135 | 8.584 | 11.674 | 90.00 | 90.00 | 90.00 | -836.223 eV | 1.17% | Download CIF |
| MACE-OFF | Pna21 (33) | 11.493 | 8.520 | 11.630 | 90.00 | 90.00 | 90.00 | -117552.108 kJ/mol | 0.91% | Download CIF |
| UMA Best | Pna21 (33) | 11.468 | 8.760 | 11.937 | 90.00 | 90.00 | 90.00 | -829.511 eV | 0.01% | Download CIF |
| GAFF+MACE | Pna21 (33) | 10.737 | 8.716 | 11.849 | 90.00 | 90.00 | 90.00 | -836.238 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 11.372 | 8.513 | 11.637 | 90.00 | 90.00 | 90.00 | -117552.081 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | Pna21 (33) | 11.049 | 8.928 | 12.276 | 90.00 | 90.00 | 90.00 | -829.479 eV | 1.41% | 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.