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) | 5.256 | 16.856 | 8.872 | 90.00 | 98.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.302 | 15.700 | 8.884 | 90.00 | 97.99 | 90.00 | -504.619 eV | 1.33% | Download CIF |
| MACE-OFF | P21/c (14) | 5.205 | 16.533 | 8.761 | 90.00 | 99.40 | 90.00 | -91298.372 kJ/mol | 0.80% | Download CIF |
| UMA | P21/c (14) | 5.300 | 16.963 | 8.953 | 90.00 | 98.24 | 90.00 | -506.207 eV | 0.40% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 5.287 | 16.739 | 8.894 | 90.00 | 98.45 | 90.00 | -503.647 eV | 0.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.154 | 16.634 | 8.819 | 90.00 | 100.42 | 90.00 | -91298.237 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.101 | 16.974 | 9.376 | 90.00 | 97.90 | 90.00 | -506.153 eV | 1.59% | 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.