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 | P21/c (14) | 8.380 | 4.915 | 23.978 | 90.00 | 102.03 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 8.380 | 4.915 | 23.978 | 90.00 | 102.03 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 8.328 | 4.862 | 23.725 | 90.00 | 101.93 | 90.00 | -113540.177 kJ/mol | 0.47% | Download CIF |
| UMA | P21/c (14) | 8.443 | 4.982 | 24.426 | 90.00 | 105.53 | 90.00 | -689.274 eV | 0.99% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.380 | 4.915 | 23.978 | 90.00 | 102.03 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.382 | 4.733 | 24.118 | 90.00 | 103.28 | 90.00 | -113540.169 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.584 | 4.773 | 25.325 | 90.00 | 107.64 | 90.00 | -689.260 eV | 2.35% | 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.