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) | 7.613 | 18.617 | 21.651 | 90.00 | 93.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.562 | 18.047 | 21.303 | 90.00 | 92.96 | 90.00 | -2131.157 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 7.373 | 18.469 | 21.218 | 90.00 | 94.54 | 90.00 | -237469.068 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 7.614 | 18.619 | 21.657 | 90.00 | 93.84 | 90.00 | -2120.825 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.664 | 17.794 | 21.559 | 90.00 | 94.39 | 90.00 | -2131.167 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.434 | 18.246 | 21.686 | 90.00 | 96.29 | 90.00 | -237468.999 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.663 | 18.392 | 22.379 | 90.00 | 96.99 | 90.00 | -2120.208 eV | 1.16% | 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.