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) | 15.009 | 5.561 | 18.443 | 90.00 | 105.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.909 | 5.448 | 18.250 | 90.00 | 106.36 | 90.00 | -977.485 eV | 0.68% | Download CIF |
| MACE-OFF | P21/c (14) | 14.969 | 5.230 | 18.043 | 90.00 | 107.40 | 90.00 | -102214.707 kJ/mol | 1.55% | Download CIF |
| UMA Best | P21/c (14) | 15.024 | 5.477 | 18.216 | 90.00 | 105.80 | 90.00 | -974.527 eV | 0.48% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.118 | 5.663 | 16.733 | 90.00 | 90.22 | 90.00 | -977.926 eV | 3.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.088 | 5.220 | 17.834 | 90.00 | 106.74 | 90.00 | -102214.681 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.137 | 5.459 | 17.335 | 90.00 | 99.58 | 90.00 | -974.421 eV | 2.02% | 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.