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) | 28.362 | 5.987 | 16.183 | 90.00 | 100.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 27.044 | 5.808 | 16.573 | 90.00 | 102.98 | 90.00 | -1772.700 eV | 1.86% | Download CIF |
| MACE-OFF | P21/c (14) | 28.004 | 5.718 | 15.856 | 90.00 | 101.34 | 90.00 | -199799.254 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 28.440 | 5.905 | 16.136 | 90.00 | 100.93 | 90.00 | -1761.390 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 27.020 | 5.820 | 16.555 | 90.00 | 103.46 | 90.00 | -1772.742 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 27.889 | 5.728 | 15.871 | 90.00 | 102.14 | 90.00 | -199799.281 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 28.218 | 5.919 | 16.036 | 90.00 | 102.27 | 90.00 | -1761.342 eV | 0.54% | 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.