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) | 9.848 | 14.860 | 5.188 | 90.00 | 94.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.089 | 14.627 | 5.175 | 90.00 | 97.62 | 90.00 | -466.020 eV | 1.86% | Download CIF |
| MACE-OFF | P21/c (14) | 9.624 | 14.535 | 5.189 | 90.00 | 94.38 | 90.00 | -69982.436 kJ/mol | 0.78% | Download CIF |
| UMA | P21/c (14) | 9.960 | 15.143 | 5.278 | 90.00 | 94.86 | 90.00 | -464.006 eV | 0.81% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.063 | 14.701 | 5.179 | 90.00 | 97.97 | 90.00 | -466.005 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF Best | P21/c (14) | 9.762 | 14.683 | 5.094 | 90.00 | 93.87 | 90.00 | -69982.386 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.020 | 15.625 | 5.114 | 90.00 | 94.57 | 90.00 | -463.913 eV | 1.40% | 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.