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) | 16.702 | 11.122 | 8.726 | 90.00 | 101.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.691 | 10.557 | 8.749 | 90.00 | 101.56 | 90.00 | -1061.161 eV | 0.92% | Download CIF |
| MACE-OFF | P21/c (14) | 16.637 | 10.860 | 8.424 | 90.00 | 102.43 | 90.00 | -130814.006 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21/c (14) | 16.711 | 11.123 | 8.727 | 90.00 | 101.42 | 90.00 | -1060.622 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.693 | 10.569 | 8.746 | 90.00 | 101.30 | 90.00 | -1061.155 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.556 | 10.963 | 8.327 | 90.00 | 101.24 | 90.00 | -130813.961 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.861 | 11.153 | 8.535 | 90.00 | 100.01 | 90.00 | -1060.628 eV | 0.70% | 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.