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) | 7.652 | 15.037 | 16.797 | 90.00 | 116.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.190 | 14.899 | 16.894 | 90.00 | 114.92 | 90.00 | -1176.268 eV | 1.42% | Download CIF |
| MACE-OFF | P21/c (14) | 7.595 | 14.919 | 16.577 | 90.00 | 117.10 | 90.00 | -123120.984 kJ/mol | 0.51% | Download CIF |
| UMA Best | P21/c (14) | 7.651 | 15.034 | 16.790 | 90.00 | 116.55 | 90.00 | -1168.640 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.171 | 14.967 | 16.817 | 90.00 | 114.62 | 90.00 | -1176.269 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.548 | 15.181 | 16.108 | 90.00 | 116.35 | 90.00 | -123120.964 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.660 | 15.302 | 16.322 | 90.00 | 115.77 | 90.00 | -1168.572 eV | 0.87% | 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.