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) | 8.370 | 8.250 | 14.137 | 90.00 | 101.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.306 | 7.739 | 13.870 | 90.00 | 101.76 | 90.00 | -651.205 eV | 1.55% | Download CIF |
| MACE-OFF | P21/c (14) | 8.291 | 8.239 | 14.023 | 90.00 | 101.05 | 90.00 | -86728.878 kJ/mol | 0.32% | Download CIF |
| UMA Best | P21/c (14) | 8.379 | 8.256 | 14.153 | 90.00 | 101.03 | 90.00 | -649.294 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.347 | 7.657 | 13.922 | 90.00 | 102.03 | 90.00 | -651.205 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.158 | 8.437 | 13.681 | 90.00 | 99.77 | 90.00 | -86728.883 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.335 | 8.311 | 14.148 | 90.00 | 100.73 | 90.00 | -649.296 eV | 0.23% | 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.