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) | 13.307 | 13.737 | 14.721 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 13.089 | 13.476 | 14.544 | 90.00 | 90.00 | 90.00 | -1823.916 eV | 0.79% | Download CIF |
| MACE-OFF | P212121 (19) | 13.197 | 13.484 | 13.940 | 90.00 | 90.00 | 90.00 | -195021.306 kJ/mol | 1.33% | Download CIF |
| UMA Best | P212121 (19) | 13.306 | 13.773 | 14.490 | 90.00 | 90.00 | 90.00 | -1814.620 eV | 0.31% | Download CIF |
| GAFF+MACE | P212121 (19) | 13.091 | 13.347 | 14.679 | 90.00 | 90.00 | 90.00 | -1823.932 eV | 0.79% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 13.238 | 13.368 | 14.105 | 90.00 | 90.00 | 90.00 | -195021.142 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P212121 (19) | 13.081 | 13.421 | 15.357 | 90.00 | 90.00 | 90.00 | -1813.992 eV | 1.39% | 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.