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) | 6.017 | 12.460 | 13.466 | 90.00 | 106.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.058 | 11.831 | 12.936 | 90.00 | 108.13 | 90.00 | -603.995 eV | 1.76% | Download CIF |
| MACE-OFF | P21/c (14) | 5.837 | 12.314 | 13.153 | 90.00 | 104.24 | 90.00 | -74538.809 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 6.021 | 12.461 | 13.474 | 90.00 | 106.46 | 90.00 | -601.405 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.973 | 12.025 | 12.949 | 90.00 | 107.07 | 90.00 | -603.834 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.802 | 12.427 | 12.918 | 90.00 | 102.49 | 90.00 | -74538.684 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.977 | 12.415 | 13.217 | 90.00 | 105.10 | 90.00 | -601.364 eV | 0.61% | 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.