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) | 14.801 | 6.475 | 17.747 | 90.00 | 91.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.504 | 6.394 | 17.474 | 90.00 | 90.76 | 90.00 | -1161.103 eV | 0.86% | Download CIF |
| MACE-OFF | P21/c (14) | 14.787 | 6.411 | 17.074 | 90.00 | 91.32 | 90.00 | -128888.571 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21/c (14) | 14.819 | 6.477 | 17.750 | 90.00 | 91.41 | 90.00 | -1155.697 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.512 | 6.388 | 17.423 | 90.00 | 90.98 | 90.00 | -1161.084 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.758 | 6.398 | 16.964 | 90.00 | 91.96 | 90.00 | -128888.564 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.887 | 6.473 | 17.581 | 90.00 | 92.16 | 90.00 | -1155.684 eV | 0.33% | 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.