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) | 7.997 | 14.025 | 9.103 | 90.00 | 100.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.892 | 13.966 | 8.716 | 90.00 | 98.87 | 90.00 | -680.590 eV | 1.11% | Download CIF |
| MACE-OFF | P21/c (14) | 7.841 | 13.896 | 8.849 | 90.00 | 96.73 | 90.00 | -94922.500 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21/c (14) | 7.996 | 14.036 | 9.104 | 90.00 | 100.09 | 90.00 | -677.185 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.765 | 13.572 | 9.897 | 90.00 | 106.27 | 90.00 | -679.809 eV | 3.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.002 | 13.512 | 11.150 | 90.00 | 108.47 | 90.00 | -94922.051 kJ/mol | 7.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.207 | 13.572 | 11.254 | 90.00 | 110.77 | 90.00 | -676.768 eV | 7.11% | 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.