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 | P41 (76) | 10.659 | 10.659 | 19.914 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P41 (76) | 10.607 | 10.607 | 19.771 | 90.00 | 90.00 | 90.00 | -1486.687 eV | 0.28% | Download CIF |
| MACE-OFF | P41 (76) | 10.509 | 10.509 | 19.636 | 90.00 | 90.00 | 90.00 | -154166.263 kJ/mol | 0.70% | Download CIF |
| UMA Best | P41 (76) | 10.659 | 10.659 | 19.910 | 90.00 | 90.00 | 90.00 | -1479.769 eV | 0.00% | Download CIF |
| GAFF+MACE | P41 (76) | 10.634 | 10.634 | 19.587 | 90.00 | 90.00 | 90.00 | -1486.668 eV | 0.35% | Download CIF |
| GAFF+MACE-OFF | P41 (76) | 10.548 | 10.548 | 19.530 | 90.00 | 90.00 | 90.00 | -154166.139 kJ/mol | 0.67% | Download CIF |
| GAFF+UMA | P41 (76) | 10.701 | 10.701 | 19.938 | 90.00 | 90.00 | 90.00 | -1479.490 eV | 0.15% | 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.