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) | 6.151 | 13.484 | 16.271 | 90.00 | 111.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.312 | 12.585 | 17.520 | 90.00 | 105.97 | 90.00 | -864.119 eV | 5.16% | Download CIF |
| MACE-OFF | P21/c (14) | 6.064 | 13.212 | 14.937 | 90.00 | 110.33 | 90.00 | -107371.952 kJ/mol | 2.03% | Download CIF |
| UMA Best | P21/c (14) | 6.136 | 13.428 | 15.908 | 90.00 | 110.70 | 90.00 | -860.566 eV | 0.53% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.941 | 13.025 | 15.879 | 90.00 | 110.91 | 90.00 | -863.296 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.107 | 13.341 | 14.834 | 90.00 | 110.81 | 90.00 | -107371.586 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.229 | 13.600 | 15.692 | 90.00 | 112.11 | 90.00 | -860.290 eV | 1.03% | 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.