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) | 6.858 | 9.638 | 18.551 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.968 | 9.473 | 19.012 | 90.00 | 90.00 | 90.00 | -806.178 eV | 0.97% | Download CIF |
| MACE-OFF | P212121 (19) | 6.639 | 9.202 | 15.974 | 90.00 | 90.00 | 90.00 | -134478.012 kJ/mol | 3.60% | Download CIF |
| UMA | P212121 (19) | 6.885 | 9.631 | 18.664 | 90.00 | 90.00 | 90.00 | -804.149 eV | 0.18% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.968 | 9.584 | 18.711 | 90.00 | 90.00 | 90.00 | -806.082 eV | 0.51% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.751 | 9.462 | 17.771 | 90.00 | 90.00 | 90.00 | -135044.179 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 6.871 | 9.679 | 18.539 | 90.00 | 90.00 | 90.00 | -804.002 eV | 0.12% | 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.