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) | 31.162 | 4.493 | 18.733 | 90.00 | 106.16 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 31.260 | 4.576 | 18.730 | 90.00 | 104.67 | 90.00 | -1661.303 eV | 0.50% | Download CIF |
| MACE-OFF | C2/c (15) | 30.971 | 4.462 | 18.622 | 90.00 | 106.75 | 90.00 | -206365.824 kJ/mol | 0.37% | Download CIF |
| UMA Best | C2/c (15) | 31.183 | 4.569 | 18.780 | 90.00 | 106.31 | 90.00 | -1655.704 eV | 0.35% | Download CIF |
| GAFF+MACE | C2/c (15) | 30.790 | 4.749 | 18.161 | 90.00 | 101.10 | 90.00 | -1661.668 eV | 2.13% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 30.664 | 4.300 | 19.054 | 90.00 | 105.83 | 90.00 | -206365.795 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | C2/c (15) | 30.852 | 4.470 | 19.167 | 90.00 | 105.59 | 90.00 | -1655.479 eV | 0.69% | 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.