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 (4) | 10.712 | 7.905 | 19.860 | 90.00 | 98.02 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.893 | 7.796 | 18.752 | 90.00 | 100.10 | 90.00 | -1100.995 eV | 1.63% | Download CIF |
| MACE-OFF | P21 (4) | 10.623 | 7.838 | 19.045 | 90.00 | 101.03 | 90.00 | -136871.684 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21 (4) | 10.716 | 7.906 | 19.863 | 90.00 | 98.03 | 90.00 | -1098.626 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 10.925 | 8.055 | 17.894 | 90.00 | 101.01 | 90.00 | -1100.826 eV | 2.57% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.877 | 8.152 | 17.832 | 90.00 | 101.70 | 90.00 | -136871.464 kJ/mol | 2.82% | Download CIF |
| GAFF+UMA | P21 (4) | 10.930 | 8.279 | 18.418 | 90.00 | 99.94 | 90.00 | -1098.263 eV | 2.51% | 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.