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) | 23.260 | 6.837 | 14.663 | 90.00 | 112.32 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.644 | 7.042 | 14.720 | 90.00 | 112.81 | 90.00 | -1475.430 eV | 1.05% | Download CIF |
| MACE-OFF | C2/c (15) | 23.119 | 6.741 | 14.488 | 90.00 | 112.64 | 90.00 | -185721.884 kJ/mol | 0.56% | Download CIF |
| UMA Best | C2/c (15) | 23.328 | 6.873 | 14.758 | 90.00 | 112.24 | 90.00 | -1473.369 eV | 0.25% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.654 | 7.040 | 14.720 | 90.00 | 112.99 | 90.00 | -1475.432 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 23.126 | 6.737 | 14.479 | 90.00 | 112.82 | 90.00 | -185721.888 kJ/mol | 0.60% | Download CIF |
| GAFF+UMA | C2/c (15) | 23.396 | 6.864 | 14.771 | 90.00 | 112.40 | 90.00 | -1473.307 eV | 0.29% | 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.