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) | 13.548 | 7.282 | 12.768 | 90.00 | 108.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.435 | 7.189 | 12.456 | 90.00 | 107.66 | 90.00 | -800.723 eV | 0.79% | Download CIF |
| MACE-OFF | P21/c (14) | 13.589 | 6.552 | 11.361 | 90.00 | 97.52 | 90.00 | -86342.408 kJ/mol | 4.54% | Download CIF |
| UMA Best | P21/c (14) | 13.547 | 7.281 | 12.768 | 90.00 | 108.05 | 90.00 | -796.928 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.494 | 7.203 | 12.289 | 90.00 | 107.46 | 90.00 | -800.721 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.877 | 6.813 | 12.223 | 90.00 | 108.85 | 90.00 | -87204.171 kJ/mol | 2.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.449 | 7.256 | 12.741 | 90.00 | 107.77 | 90.00 | -796.891 eV | 0.24% | 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.