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) | 12.709 | 7.983 | 16.628 | 90.00 | 107.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.733 | 7.778 | 16.581 | 90.00 | 109.10 | 90.00 | -995.660 eV | 0.70% | Download CIF |
| MACE-OFF | P21/c (14) | 12.449 | 7.882 | 16.520 | 90.00 | 108.08 | 90.00 | -128395.246 kJ/mol | 0.76% | Download CIF |
| UMA | P21/c (14) | 12.712 | 7.935 | 16.524 | 90.00 | 107.17 | 90.00 | -992.472 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.153 | 8.295 | 14.122 | 90.00 | 105.47 | 90.00 | -995.568 eV | 3.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.782 | 9.088 | 13.593 | 90.00 | 105.27 | 90.00 | -128394.914 kJ/mol | 5.61% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 12.716 | 7.982 | 16.627 | 90.00 | 106.96 | 90.00 | -992.361 eV | 0.02% | 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.