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) | 14.345 | 9.123 | 16.326 | 90.00 | 116.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.030 | 9.013 | 15.929 | 90.00 | 115.21 | 90.00 | -1300.540 eV | 1.05% | Download CIF |
| MACE-OFF | P21/c (14) | 14.053 | 8.843 | 16.188 | 90.00 | 117.79 | 90.00 | -135730.994 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 14.350 | 9.125 | 16.333 | 90.00 | 116.09 | 90.00 | -1295.946 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.525 | 9.013 | 16.411 | 90.00 | 114.74 | 90.00 | -1300.507 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.458 | 8.680 | 16.912 | 90.00 | 116.12 | 90.00 | -135731.194 kJ/mol | 2.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.642 | 9.236 | 16.976 | 90.00 | 116.28 | 90.00 | -1295.810 eV | 1.71% | 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.