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) | 6.328 | 6.929 | 18.536 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.951 | 7.059 | 18.446 | 90.00 | 90.00 | 90.00 | -511.318 eV | 1.39% | Download CIF |
| MACE-OFF | P212121 (19) | 6.750 | 7.088 | 17.226 | 90.00 | 90.00 | 90.00 | -98020.002 kJ/mol | 2.67% | Download CIF |
| UMA Best | P212121 (19) | 6.402 | 7.040 | 18.786 | 90.00 | 90.00 | 90.00 | -511.300 eV | 0.69% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.121 | 6.822 | 22.390 | 90.00 | 90.00 | 90.00 | -510.513 eV | 6.90% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.353 | 8.263 | 21.916 | 90.00 | 90.00 | 90.00 | -98019.271 kJ/mol | 11.45% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.523 | 7.955 | 19.339 | 90.00 | 90.00 | 90.00 | -511.138 eV | 5.31% | 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.