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) | 7.184 | 19.491 | 8.867 | 90.00 | 120.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.155 | 19.318 | 8.646 | 90.00 | 121.70 | 90.00 | -680.756 eV | 0.73% | Download CIF |
| MACE-OFF | P21/c (14) | 6.991 | 19.364 | 8.670 | 90.00 | 119.24 | 90.00 | -90454.031 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 7.186 | 19.503 | 8.871 | 90.00 | 120.60 | 90.00 | -679.927 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.252 | 19.025 | 8.732 | 90.00 | 122.56 | 90.00 | -680.732 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.978 | 19.212 | 8.782 | 90.00 | 120.40 | 90.00 | -90454.028 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.241 | 19.092 | 9.159 | 90.00 | 122.00 | 90.00 | -679.809 eV | 1.15% | 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.