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 | Pna21 (33) | 20.103 | 17.799 | 6.137 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 19.930 | 17.356 | 5.966 | 90.00 | 90.00 | 90.00 | -1462.918 eV | 1.02% | Download CIF |
| MACE-OFF | Pna21 (33) | 19.765 | 17.063 | 5.973 | 90.00 | 90.00 | 90.00 | -144249.833 kJ/mol | 1.41% | Download CIF |
| UMA Best | Pna21 (33) | 20.093 | 17.774 | 6.048 | 90.00 | 90.00 | 90.00 | -1456.499 eV | 0.27% | Download CIF |
| GAFF+MACE | Pna21 (33) | 21.628 | 16.035 | 5.927 | 90.00 | 90.00 | 90.00 | -1462.948 eV | 3.49% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 21.467 | 16.129 | 5.921 | 90.00 | 90.00 | 90.00 | -144249.612 kJ/mol | 3.28% | Download CIF |
| GAFF+UMA | Pna21 (33) | 21.596 | 16.438 | 6.026 | 90.00 | 90.00 | 90.00 | -1456.181 eV | 2.81% | 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.