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) | 25.158 | 13.834 | 5.051 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 24.696 | 13.433 | 4.942 | 90.00 | 90.00 | 90.00 | -1159.851 eV | 1.15% | Download CIF |
| MACE-OFF | Pna21 (33) | 24.232 | 13.276 | 5.045 | 90.00 | 90.00 | 90.00 | -124874.507 kJ/mol | 1.31% | Download CIF |
| UMA Best | Pna21 (33) | 25.094 | 13.713 | 4.932 | 90.00 | 90.00 | 90.00 | -1156.208 eV | 0.58% | Download CIF |
| GAFF+MACE | Pna21 (33) | 24.746 | 13.346 | 4.925 | 90.00 | 90.00 | 90.00 | -1159.835 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 24.169 | 13.330 | 5.037 | 90.00 | 90.00 | 90.00 | -124874.511 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | Pna21 (33) | 24.729 | 13.629 | 4.994 | 90.00 | 90.00 | 90.00 | -1156.241 eV | 0.72% | 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.