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) | 9.223 | 5.534 | 27.270 | 90.00 | 95.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.286 | 5.407 | 27.404 | 90.00 | 96.05 | 90.00 | -905.742 eV | 0.63% | Download CIF |
| MACE-OFF | P21/c (14) | 8.494 | 5.456 | 27.167 | 90.00 | 96.08 | 90.00 | -99661.054 kJ/mol | 1.67% | Download CIF |
| UMA Best | P21/c (14) | 9.227 | 5.536 | 27.287 | 90.00 | 95.47 | 90.00 | -906.973 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.175 | 4.381 | 27.613 | 90.00 | 91.68 | 90.00 | -906.229 eV | 7.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.190 | 5.564 | 27.630 | 90.00 | 93.82 | 90.00 | -99660.955 kJ/mol | 2.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.567 | 5.552 | 27.877 | 90.00 | 92.58 | 90.00 | -906.898 eV | 1.88% | 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.