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 (5) | 31.017 | 6.075 | 9.193 | 90.00 | 102.69 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 31.527 | 5.953 | 9.136 | 90.00 | 102.29 | 90.00 | -1140.681 eV | 0.75% | Download CIF |
| MACE-OFF | C2 (5) | 30.797 | 5.943 | 9.026 | 90.00 | 101.98 | 90.00 | -122988.735 kJ/mol | 0.85% | Download CIF |
| UMA Best | C2 (5) | 31.059 | 6.078 | 9.199 | 90.00 | 102.61 | 90.00 | -1135.922 eV | 0.05% | Download CIF |
| GAFF+MACE | C2 (5) | 31.124 | 6.110 | 8.989 | 90.00 | 101.14 | 90.00 | -1140.616 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 30.385 | 6.009 | 8.835 | 90.00 | 100.39 | 90.00 | -122988.783 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | C2 (5) | 30.838 | 6.206 | 9.058 | 90.00 | 100.84 | 90.00 | -1135.828 eV | 0.87% | 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.