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) | 8.666 | 21.490 | 8.482 | 90.00 | 92.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.506 | 20.942 | 8.205 | 90.00 | 91.80 | 90.00 | -1064.383 eV | 1.38% | Download CIF |
| MACE-OFF | P21/c (14) | 8.193 | 21.296 | 8.131 | 90.00 | 91.24 | 90.00 | -112396.109 kJ/mol | 1.91% | Download CIF |
| UMA Best | P21/c (14) | 8.597 | 21.366 | 8.407 | 90.00 | 92.77 | 90.00 | -1060.375 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.438 | 21.032 | 8.141 | 90.00 | 91.01 | 90.00 | -1064.395 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.172 | 21.287 | 8.122 | 90.00 | 91.40 | 90.00 | -112396.110 kJ/mol | 1.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.500 | 21.367 | 8.303 | 90.00 | 92.92 | 90.00 | -1060.297 eV | 0.77% | 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.