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 | Pbca (61) | 7.830 | 21.154 | 22.289 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.579 | 21.009 | 21.935 | 90.00 | 90.00 | 90.00 | -2378.167 eV | 0.91% | Download CIF |
| MACE-OFF | Pbca (61) | 7.427 | 20.651 | 21.485 | 90.00 | 90.00 | 90.00 | -224657.105 kJ/mol | 1.86% | Download CIF |
| UMA Best | Pbca (61) | 7.696 | 21.098 | 22.279 | 90.00 | 90.00 | 90.00 | -2371.242 eV | 0.34% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.915 | 21.298 | 22.050 | 90.00 | 90.00 | 90.00 | -2377.362 eV | 0.47% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.564 | 21.095 | 22.605 | 90.00 | 90.00 | 90.00 | -224654.149 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.023 | 21.269 | 22.126 | 90.00 | 90.00 | 90.00 | -2369.665 eV | 0.62% | 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.