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) | 14.281 | 19.295 | 7.953 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 14.178 | 18.688 | 7.887 | 90.00 | 90.00 | 90.00 | -1429.602 eV | 0.78% | Download CIF |
| MACE-OFF | Pna21 (33) | 14.066 | 18.971 | 7.525 | 90.00 | 90.00 | 90.00 | -166306.586 kJ/mol | 1.43% | Download CIF |
| UMA Best | Pna21 (33) | 14.274 | 19.294 | 7.943 | 90.00 | 90.00 | 90.00 | -1427.184 eV | 0.03% | Download CIF |
| GAFF+MACE | Pna21 (33) | 14.055 | 18.868 | 7.884 | 90.00 | 90.00 | 90.00 | -1429.266 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 14.010 | 18.912 | 7.562 | 90.00 | 90.00 | 90.00 | -166306.604 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | Pna21 (33) | 14.134 | 19.015 | 7.980 | 90.00 | 90.00 | 90.00 | -1426.865 eV | 0.47% | 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.