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) | 5.739 | 17.937 | 20.731 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.430 | 18.353 | 19.822 | 90.00 | 90.00 | 90.00 | -1411.871 eV | 2.01% | Download CIF |
| MACE-OFF | P212121 (19) | 5.521 | 17.989 | 20.490 | 90.00 | 90.00 | 90.00 | -160023.507 kJ/mol | 0.88% | Download CIF |
| UMA Best | P212121 (19) | 5.741 | 17.945 | 20.737 | 90.00 | 90.00 | 90.00 | -1406.877 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.761 | 17.652 | 19.201 | 90.00 | 90.00 | 90.00 | -1411.535 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.989 | 17.839 | 19.127 | 90.00 | 90.00 | 90.00 | -160022.070 kJ/mol | 2.11% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.048 | 17.992 | 19.478 | 90.00 | 90.00 | 90.00 | -1405.010 eV | 1.96% | 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.