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) | 5.101 | 11.573 | 16.653 | 92.32 | 93.66 | 101.16 | - | - | Download CIF |
| MACE Best | P-1 (2) | 5.101 | 11.573 | 16.653 | 92.32 | 93.66 | 101.16 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 5.009 | 11.380 | 16.304 | 92.70 | 93.83 | 101.32 | -64479.447 kJ/mol | 0.99% | Download CIF |
| UMA | P-1 (2) | 5.103 | 11.577 | 16.659 | 92.32 | 93.64 | 101.16 | -658.420 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.101 | 11.573 | 16.653 | 92.32 | 93.66 | 101.16 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.025 | 11.489 | 16.347 | 94.23 | 97.13 | 101.45 | -64479.311 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.191 | 11.695 | 16.555 | 81.16 | 81.19 | 77.32 | -658.109 eV | 4.96% | 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.