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) | 6.791 | 8.013 | 15.325 | 100.40 | 95.41 | 108.08 | - | - | Download CIF |
| MACE | P-1 (2) | 6.685 | 8.008 | 15.297 | 100.58 | 95.13 | 109.75 | -498.706 eV | 0.50% | Download CIF |
| MACE-OFF | P-1 (2) | 6.593 | 7.800 | 15.078 | 99.61 | 95.41 | 107.64 | -56064.060 kJ/mol | 1.31% | Download CIF |
| UMA Best | P-1 (2) | 6.800 | 8.016 | 15.334 | 100.35 | 95.40 | 108.09 | -496.750 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.656 | 7.959 | 15.562 | 100.78 | 94.78 | 111.24 | -498.717 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.647 | 7.384 | 15.306 | 98.61 | 97.51 | 105.03 | -56064.076 kJ/mol | 2.32% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.911 | 7.553 | 15.327 | 98.81 | 96.82 | 104.90 | -496.721 eV | 1.83% | 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.