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) | 6.816 | 11.832 | 12.716 | 90.00 | 103.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.032 | 11.732 | 12.436 | 90.00 | 106.55 | 90.00 | -716.804 eV | 1.32% | Download CIF |
| MACE-OFF | P21/c (14) | 6.831 | 11.882 | 11.931 | 90.00 | 100.70 | 90.00 | -87464.516 kJ/mol | 1.40% | Download CIF |
| UMA Best | P21/c (14) | 6.876 | 11.841 | 12.714 | 90.00 | 103.96 | 90.00 | -713.908 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.894 | 11.668 | 12.908 | 90.00 | 109.18 | 90.00 | -716.773 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.088 | 11.560 | 11.515 | 90.00 | 96.30 | 90.00 | -87464.439 kJ/mol | 3.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.121 | 11.882 | 12.687 | 90.00 | 104.12 | 90.00 | -713.744 eV | 0.91% | 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.