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 | C2/c (15) | 23.052 | 5.858 | 19.619 | 90.00 | 119.47 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 23.104 | 5.780 | 19.113 | 90.00 | 118.95 | 90.00 | -1625.792 eV | 0.74% | Download CIF |
| MACE-OFF | C2/c (15) | 22.638 | 5.715 | 19.377 | 90.00 | 120.08 | 90.00 | -162868.861 kJ/mol | 0.97% | Download CIF |
| UMA Best | C2/c (15) | 23.058 | 5.860 | 19.624 | 90.00 | 119.48 | 90.00 | -1614.914 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 23.256 | 5.755 | 19.124 | 90.00 | 119.23 | 90.00 | -1625.778 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 22.873 | 5.694 | 19.445 | 90.00 | 120.58 | 90.00 | -162868.838 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | C2/c (15) | 23.380 | 5.847 | 19.664 | 90.00 | 120.24 | 90.00 | -1614.848 eV | 0.38% | 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.