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) | 17.031 | 11.150 | 8.122 | 90.00 | 96.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.127 | 10.905 | 8.308 | 90.00 | 94.25 | 90.00 | -1018.905 eV | 1.87% | Download CIF |
| MACE-OFF | P21/c (14) | 16.949 | 10.941 | 7.791 | 90.00 | 97.76 | 90.00 | -105947.082 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 16.922 | 11.147 | 8.030 | 90.00 | 96.78 | 90.00 | -1013.697 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.790 | 10.931 | 8.468 | 90.00 | 91.94 | 90.00 | -1018.902 eV | 2.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.340 | 10.444 | 8.308 | 90.00 | 91.31 | 90.00 | -105947.147 kJ/mol | 2.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.161 | 10.594 | 8.639 | 90.00 | 92.86 | 90.00 | -1013.385 eV | 3.12% | 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.