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) | 21.888 | 6.653 | 7.072 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pna21 (33) | 21.888 | 6.653 | 7.072 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pna21 (33) | 20.915 | 6.521 | 6.942 | 90.00 | 90.00 | 90.00 | -117576.443 kJ/mol | 1.38% | Download CIF |
| UMA | Pna21 (33) | 22.195 | 6.736 | 7.154 | 90.00 | 90.00 | 90.00 | -557.684 eV | 0.64% | Download CIF |
| GAFF+MACE | Pna21 (33) | 21.888 | 6.653 | 7.072 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 21.517 | 6.251 | 6.993 | 90.00 | 90.00 | 90.00 | -117576.477 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | Pna21 (33) | 22.821 | 6.614 | 7.132 | 90.00 | 90.00 | 90.00 | -557.674 eV | 0.95% | 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.