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) | 17.151 | 11.475 | 14.067 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 16.828 | 11.374 | 13.613 | 90.00 | 90.00 | 90.00 | -1797.345 eV | 1.00% | Download CIF |
| MACE-OFF | Pna21 (33) | 16.727 | 11.206 | 13.694 | 90.00 | 90.00 | 90.00 | -225678.215 kJ/mol | 1.25% | Download CIF |
| UMA Best | Pna21 (33) | 17.072 | 11.411 | 13.952 | 90.00 | 90.00 | 90.00 | -1791.997 eV | 0.31% | Download CIF |
| GAFF+MACE | Pna21 (33) | 16.851 | 11.369 | 13.562 | 90.00 | 90.00 | 90.00 | -1797.858 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 16.867 | 11.416 | 14.156 | 90.00 | 90.00 | 90.00 | -227257.721 kJ/mol | 0.47% | Download CIF |
| GAFF+UMA | Pna21 (33) | 16.956 | 11.433 | 14.135 | 90.00 | 90.00 | 90.00 | -1791.545 eV | 0.33% | 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.