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) | 16.299 | 5.766 | 22.667 | 90.00 | 133.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.101 | 5.716 | 22.426 | 90.00 | 133.83 | 90.00 | -1034.035 eV | 0.58% | Download CIF |
| MACE-OFF | P21/c (14) | 16.038 | 5.634 | 22.217 | 90.00 | 133.73 | 90.00 | -112263.644 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 16.202 | 5.762 | 22.658 | 90.00 | 133.74 | 90.00 | -1029.985 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.637 | 5.857 | 22.087 | 90.00 | 132.43 | 90.00 | -1034.052 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.922 | 5.657 | 22.097 | 90.00 | 133.39 | 90.00 | -112263.647 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.918 | 5.825 | 22.564 | 90.00 | 132.48 | 90.00 | -1029.848 eV | 0.70% | 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.