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) | 3.841 | 10.000 | 22.865 | 90.00 | 97.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.785 | 9.962 | 22.230 | 90.00 | 98.36 | 90.00 | -573.260 eV | 0.84% | Download CIF |
| MACE-OFF | P21/c (14) | 3.764 | 10.076 | 22.508 | 90.00 | 97.75 | 90.00 | -78419.009 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21/c (14) | 3.896 | 10.018 | 22.908 | 90.00 | 97.62 | 90.00 | -570.678 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.668 | 10.073 | 22.257 | 90.00 | 97.34 | 90.00 | -572.684 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.733 | 10.169 | 22.046 | 90.00 | 98.22 | 90.00 | -78418.633 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.817 | 10.252 | 21.800 | 90.00 | 95.71 | 90.00 | -570.263 eV | 1.47% | 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.