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) | 4.291 | 10.604 | 33.055 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.147 | 10.485 | 32.490 | 90.00 | 90.00 | 90.00 | -945.327 eV | 1.03% | Download CIF |
| MACE-OFF | P212121 (19) | 4.111 | 10.445 | 32.946 | 90.00 | 90.00 | 90.00 | -122401.093 kJ/mol | 1.00% | Download CIF |
| UMA Best | P212121 (19) | 4.263 | 10.633 | 33.214 | 90.00 | 90.00 | 90.00 | -939.966 eV | 0.23% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.089 | 10.317 | 32.818 | 90.00 | 90.00 | 90.00 | -945.253 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.038 | 10.135 | 32.524 | 90.00 | 90.00 | 90.00 | -122401.319 kJ/mol | 1.99% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.144 | 10.354 | 33.275 | 90.00 | 90.00 | 90.00 | -939.705 eV | 1.07% | 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.