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) | 12.258 | 10.711 | 24.007 | 90.00 | 92.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.138 | 11.196 | 25.262 | 90.00 | 99.56 | 90.00 | -2078.104 eV | 2.47% | Download CIF |
| MACE-OFF Best | P21/c (14) | 12.199 | 10.666 | 23.879 | 90.00 | 92.27 | 90.00 | -341775.054 kJ/mol | 0.24% | Download CIF |
| UMA | P21/c (14) | 12.348 | 10.945 | 24.396 | 90.00 | 92.04 | 90.00 | -2075.037 eV | 0.78% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.020 | 11.435 | 24.918 | 90.00 | 96.52 | 90.00 | -2078.475 eV | 2.48% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.587 | 24.974 | 12.124 | 90.00 | 90.00 | 90.00 | -341774.707 kJ/mol | 32.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.318 | 10.998 | 24.356 | 90.00 | 91.31 | 90.00 | -2074.851 eV | 0.86% | 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.