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) | 5.845 | 18.829 | 21.977 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.551 | 18.480 | 21.314 | 90.00 | 90.00 | 90.00 | -1608.479 eV | 1.65% | Download CIF |
| MACE-OFF | P212121 (19) | 5.724 | 18.627 | 22.116 | 90.00 | 90.00 | 90.00 | -211605.390 kJ/mol | 0.63% | Download CIF |
| UMA Best | P212121 (19) | 5.846 | 18.835 | 21.985 | 90.00 | 90.00 | 90.00 | -1602.342 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.555 | 18.357 | 21.325 | 90.00 | 90.00 | 90.00 | -1608.508 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.758 | 18.118 | 21.791 | 90.00 | 90.00 | 90.00 | -211605.445 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.870 | 18.550 | 21.846 | 90.00 | 90.00 | 90.00 | -1601.996 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.