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 | P61 (169) | 9.304 | 9.304 | 33.941 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P61 (169) | 9.109 | 9.109 | 33.002 | 90.00 | 90.00 | 120.00 | -1700.473 eV | 1.16% | Download CIF |
| MACE-OFF | P61 (169) | 9.185 | 9.185 | 33.782 | 90.00 | 90.00 | 120.00 | -202648.236 kJ/mol | 0.50% | Download CIF |
| UMA Best | P61 (169) | 9.306 | 9.306 | 33.949 | 90.00 | 90.00 | 120.00 | -1693.001 eV | 0.01% | Download CIF |
| GAFF+MACE | P61 (169) | 9.140 | 9.140 | 32.888 | 90.00 | 90.00 | 120.00 | -1700.467 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P61 (169) | 9.261 | 9.261 | 33.632 | 90.00 | 90.00 | 120.00 | -202648.175 kJ/mol | 0.31% | Download CIF |
| GAFF+UMA | P61 (169) | 9.351 | 9.351 | 33.937 | 90.00 | 90.00 | 120.00 | -1692.905 eV | 0.17% | 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.