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 (4) | 8.481 | 9.408 | 8.881 | 90.00 | 111.10 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.852 | 9.130 | 8.851 | 90.00 | 112.72 | 90.00 | -432.329 eV | 1.94% | Download CIF |
| MACE-OFF | P21 (4) | 8.104 | 9.336 | 8.629 | 90.00 | 110.80 | 90.00 | -42869.594 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21 (4) | 8.389 | 9.334 | 8.805 | 90.00 | 111.17 | 90.00 | -429.542 eV | 0.46% | Download CIF |
| GAFF+MACE | P21 (4) | 7.986 | 9.000 | 8.802 | 90.00 | 110.70 | 90.00 | -432.128 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.126 | 9.069 | 8.860 | 90.00 | 110.54 | 90.00 | -42869.562 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21 (4) | 8.230 | 9.270 | 8.917 | 90.00 | 111.16 | 90.00 | -429.418 eV | 0.81% | 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.