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) | 6.339 | 4.938 | 28.801 | 90.00 | 101.91 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.258 | 4.715 | 28.710 | 90.00 | 99.10 | 90.00 | -603.528 eV | 1.28% | Download CIF |
| MACE-OFF | P21/c (14) | 6.313 | 4.917 | 27.650 | 90.00 | 101.13 | 90.00 | -79859.776 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21/c (14) | 6.340 | 4.922 | 28.759 | 90.00 | 101.93 | 90.00 | -601.343 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.211 | 4.719 | 29.142 | 90.00 | 98.87 | 90.00 | -603.515 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.390 | 4.918 | 27.500 | 90.00 | 100.42 | 90.00 | -79859.738 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.448 | 4.922 | 28.165 | 90.00 | 101.50 | 90.00 | -601.324 eV | 0.75% | 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.