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) | 18.174 | 6.653 | 6.154 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pna21 (33) | 18.174 | 6.653 | 6.154 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pna21 (33) | 20.071 | 6.868 | 5.555 | 90.00 | 90.00 | 90.00 | -99644.207 kJ/mol | 3.90% | Download CIF |
| UMA | Pna21 (33) | 18.634 | 6.791 | 6.325 | 90.00 | 90.00 | 90.00 | -433.692 eV | 1.23% | Download CIF |
| GAFF+MACE | Pna21 (33) | 18.174 | 6.653 | 6.154 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 18.754 | 6.978 | 6.024 | 90.00 | 90.00 | 90.00 | -99643.871 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | Pna21 (33) | 18.493 | 6.852 | 6.357 | 90.00 | 90.00 | 90.00 | -433.665 eV | 1.34% | 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.