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) | 13.904 | 14.065 | 7.109 | 90.00 | 100.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.827 | 14.010 | 7.043 | 90.00 | 102.03 | 90.00 | -939.768 eV | 0.45% | Download CIF |
| MACE-OFF | P21/c (14) | 13.933 | 13.828 | 6.819 | 90.00 | 100.33 | 90.00 | -106125.359 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 13.913 | 14.071 | 7.110 | 90.00 | 100.54 | 90.00 | -935.613 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.127 | 13.428 | 7.062 | 90.00 | 101.79 | 90.00 | -939.744 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.316 | 13.479 | 6.925 | 90.00 | 102.52 | 90.00 | -106125.249 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.311 | 13.807 | 7.126 | 90.00 | 104.27 | 90.00 | -935.630 eV | 1.18% | 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.