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) | 28.025 | 12.664 | 10.245 | 90.00 | 103.81 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 27.280 | 12.308 | 10.259 | 90.00 | 103.53 | 90.00 | -2354.860 eV | 0.96% | Download CIF |
| MACE-OFF | C2/c (15) | 27.087 | 12.762 | 10.067 | 90.00 | 105.93 | 90.00 | -274217.290 kJ/mol | 1.17% | Download CIF |
| UMA Best | C2/c (15) | 28.027 | 12.668 | 10.246 | 90.00 | 103.83 | 90.00 | -2342.131 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 27.233 | 12.316 | 10.274 | 90.00 | 103.66 | 90.00 | -2354.861 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 27.209 | 12.771 | 10.020 | 90.00 | 105.80 | 90.00 | -274217.232 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | C2/c (15) | 27.568 | 12.824 | 10.196 | 90.00 | 105.51 | 90.00 | -2341.897 eV | 0.72% | 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.