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) | 7.815 | 7.070 | 15.581 | 90.00 | 112.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.660 | 6.891 | 15.250 | 90.00 | 111.89 | 90.00 | -504.698 eV | 1.19% | Download CIF |
| MACE-OFF | P21/c (14) | 7.699 | 6.687 | 15.486 | 90.00 | 114.52 | 90.00 | -61968.284 kJ/mol | 1.41% | Download CIF |
| UMA | P21/c (14) | 7.775 | 6.888 | 15.483 | 90.00 | 113.35 | 90.00 | -502.357 eV | 0.67% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.632 | 6.859 | 15.252 | 90.00 | 112.53 | 90.00 | -504.680 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.711 | 6.649 | 15.460 | 90.00 | 114.67 | 90.00 | -61968.284 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 7.795 | 6.925 | 15.367 | 90.00 | 113.40 | 90.00 | -502.283 eV | 0.67% | 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.