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) | 9.774 | 9.791 | 20.512 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.429 | 9.584 | 19.627 | 90.00 | 90.00 | 90.00 | -1279.537 eV | 1.66% | Download CIF |
| MACE-OFF | P212121 (19) | 9.550 | 9.798 | 20.240 | 90.00 | 90.00 | 90.00 | -167551.904 kJ/mol | 0.62% | Download CIF |
| UMA Best | P212121 (19) | 9.771 | 9.796 | 20.501 | 90.00 | 90.00 | 90.00 | -1272.904 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.310 | 9.565 | 19.547 | 90.00 | 90.00 | 90.00 | -1279.639 eV | 1.96% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.996 | 9.955 | 23.779 | 90.00 | 90.00 | 90.00 | -167550.882 kJ/mol | 5.97% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.075 | 9.931 | 23.860 | 90.00 | 90.00 | 90.00 | -1272.103 eV | 5.86% | 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.