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 | P21/c (14) | 6.322 | 16.722 | 10.037 | 90.00 | 103.15 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 6.322 | 16.722 | 10.037 | 90.00 | 103.15 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 6.315 | 16.174 | 9.802 | 90.00 | 107.10 | 90.00 | -126214.295 kJ/mol | 1.32% | Download CIF |
| UMA | P21/c (14) | 6.415 | 16.906 | 10.208 | 90.00 | 103.11 | 90.00 | -573.133 eV | 0.72% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.322 | 16.722 | 10.037 | 90.00 | 103.15 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.316 | 16.302 | 9.767 | 90.00 | 107.52 | 90.00 | -126214.307 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.446 | 17.418 | 9.972 | 90.00 | 105.04 | 90.00 | -572.998 eV | 1.30% | 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.