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) | 6.876 | 19.192 | 6.510 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 6.794 | 20.434 | 6.609 | 90.00 | 90.00 | 90.00 | -531.894 eV | 1.53% | Download CIF |
| MACE-OFF | Pna21 (33) | 6.600 | 20.222 | 6.329 | 90.00 | 90.00 | 90.00 | -109796.609 kJ/mol | 2.03% | Download CIF |
| UMA | Pna21 (33) | 7.018 | 20.137 | 6.656 | 90.00 | 90.00 | 90.00 | -531.627 eV | 1.54% | Download CIF |
| GAFF+MACE Best | Pna21 (33) | 6.841 | 20.380 | 6.591 | 90.00 | 90.00 | 90.00 | -531.805 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 6.549 | 20.435 | 7.272 | 90.00 | 90.00 | 90.00 | -109795.826 kJ/mol | 3.82% | Download CIF |
| GAFF+UMA | Pna21 (33) | 7.119 | 19.976 | 6.743 | 90.00 | 90.00 | 90.00 | -531.444 eV | 1.87% | 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.