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) | 14.086 | 9.628 | 8.799 | 90.00 | 102.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.724 | 9.548 | 8.689 | 90.00 | 102.61 | 90.00 | -714.463 eV | 0.83% | Download CIF |
| MACE-OFF | P21/c (14) | 13.951 | 9.664 | 8.620 | 90.00 | 103.76 | 90.00 | -111289.125 kJ/mol | 0.72% | Download CIF |
| UMA Best | P21/c (14) | 14.153 | 9.638 | 8.829 | 90.00 | 102.43 | 90.00 | -712.894 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.345 | 9.345 | 9.049 | 90.00 | 102.83 | 90.00 | -714.442 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.901 | 9.608 | 8.628 | 90.00 | 104.57 | 90.00 | -111289.087 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.064 | 9.557 | 9.038 | 90.00 | 102.13 | 90.00 | -712.738 eV | 0.61% | 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.