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) | 16.069 | 7.894 | 15.980 | 90.00 | 90.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.436 | 7.824 | 15.820 | 90.00 | 91.96 | 90.00 | -1338.763 eV | 1.14% | Download CIF |
| MACE-OFF | P21/c (14) | 15.840 | 7.826 | 15.536 | 90.00 | 90.44 | 90.00 | -160029.133 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 16.077 | 7.896 | 15.983 | 90.00 | 90.14 | 90.00 | -1332.800 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.266 | 7.885 | 15.772 | 90.00 | 92.89 | 90.00 | -1338.763 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.175 | 7.952 | 15.411 | 90.00 | 93.40 | 90.00 | -160029.130 kJ/mol | 1.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.444 | 7.957 | 15.835 | 90.00 | 92.96 | 90.00 | -1332.467 eV | 1.19% | 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.