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) | 6.310 | 29.084 | 7.554 | 90.00 | 91.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.193 | 29.165 | 7.491 | 90.00 | 92.62 | 90.00 | -1015.131 eV | 0.60% | Download CIF |
| MACE-OFF | P21/c (14) | 6.260 | 28.918 | 7.452 | 90.00 | 90.24 | 90.00 | -123522.841 kJ/mol | 0.56% | Download CIF |
| UMA Best | P21/c (14) | 6.337 | 29.167 | 7.590 | 90.00 | 91.52 | 90.00 | -1012.763 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.153 | 28.766 | 7.523 | 90.00 | 92.46 | 90.00 | -1015.075 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.166 | 28.427 | 7.636 | 90.00 | 90.45 | 90.00 | -123522.830 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.289 | 28.665 | 7.863 | 90.00 | 91.51 | 90.00 | -1012.623 eV | 0.98% | 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.