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 | P212121 (19) | 9.095 | 12.219 | 17.506 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.366 | 12.252 | 16.409 | 90.00 | 90.00 | 90.00 | -1248.122 eV | 1.59% | Download CIF |
| MACE-OFF | P212121 (19) | 8.979 | 11.916 | 16.973 | 90.00 | 90.00 | 90.00 | -125089.296 kJ/mol | 1.13% | Download CIF |
| UMA Best | P212121 (19) | 9.072 | 12.172 | 17.443 | 90.00 | 90.00 | 90.00 | -1244.820 eV | 0.17% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.390 | 12.226 | 16.408 | 90.00 | 90.00 | 90.00 | -1248.127 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.994 | 11.825 | 17.068 | 90.00 | 90.00 | 90.00 | -125089.282 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.069 | 11.934 | 17.529 | 90.00 | 90.00 | 90.00 | -1244.820 eV | 0.46% | 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.