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) | 14.164 | 4.611 | 21.067 | 90.00 | 108.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.339 | 4.616 | 20.424 | 90.00 | 107.49 | 90.00 | -895.538 eV | 0.79% | Download CIF |
| MACE-OFF | P21/c (14) | 14.079 | 4.399 | 21.055 | 90.00 | 108.15 | 90.00 | -107749.374 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21/c (14) | 14.147 | 4.615 | 21.088 | 90.00 | 107.93 | 90.00 | -892.363 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.072 | 4.529 | 20.882 | 90.00 | 108.44 | 90.00 | -895.205 eV | 0.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.958 | 4.388 | 21.345 | 90.00 | 109.53 | 90.00 | -107749.251 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.984 | 4.600 | 21.264 | 90.00 | 108.25 | 90.00 | -892.227 eV | 0.42% | 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.