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 | P-1 (2) | 7.341 | 11.636 | 15.836 | 89.25 | 79.72 | 79.99 | - | - | Download CIF |
| MACE | P-1 (2) | 7.203 | 11.452 | 15.406 | 90.09 | 101.49 | 100.30 | -815.667 eV | 5.00% | Download CIF |
| MACE-OFF | P-1 (2) | 7.211 | 11.355 | 15.599 | 89.84 | 79.19 | 81.45 | -88640.597 kJ/mol | 1.18% | Download CIF |
| UMA Best | P-1 (2) | 7.298 | 11.575 | 15.656 | 89.58 | 79.29 | 80.64 | -810.176 eV | 0.51% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.203 | 11.130 | 15.672 | 81.29 | 77.68 | 78.13 | -815.828 eV | 2.31% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.200 | 11.241 | 15.666 | 84.00 | 77.59 | 80.52 | -88640.580 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.329 | 11.509 | 15.595 | 92.96 | 103.46 | 100.24 | -810.138 eV | 4.88% | 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.