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) | 14.279 | 9.495 | 18.923 | 90.00 | 130.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.152 | 9.131 | 18.297 | 90.00 | 129.62 | 90.00 | -1285.980 eV | 1.41% | Download CIF |
| MACE-OFF | P21/c (14) | 13.975 | 9.300 | 17.906 | 90.00 | 129.13 | 90.00 | -141495.503 kJ/mol | 1.71% | Download CIF |
| UMA Best | P21/c (14) | 14.176 | 9.408 | 18.574 | 90.00 | 129.73 | 90.00 | -1281.785 eV | 0.64% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.274 | 8.932 | 18.400 | 90.00 | 129.31 | 90.00 | -1285.980 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.365 | 9.019 | 17.769 | 90.00 | 127.78 | 90.00 | -141495.435 kJ/mol | 2.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.514 | 9.038 | 18.689 | 90.00 | 127.55 | 90.00 | -1281.129 eV | 1.54% | 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.