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 (4) | 9.951 | 9.562 | 12.792 | 90.00 | 93.80 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.012 | 9.757 | 12.396 | 90.00 | 94.72 | 90.00 | -815.955 eV | 1.04% | Download CIF |
| MACE-OFF | P21 (4) | 9.708 | 9.393 | 12.803 | 90.00 | 93.91 | 90.00 | -97708.816 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21 (4) | 9.968 | 9.688 | 12.791 | 90.00 | 94.30 | 90.00 | -812.852 eV | 0.30% | Download CIF |
| GAFF+MACE | P21 (4) | 10.085 | 9.682 | 12.418 | 90.00 | 95.02 | 90.00 | -815.937 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.926 | 9.237 | 12.700 | 90.00 | 94.48 | 90.00 | -97708.786 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P21 (4) | 10.207 | 9.483 | 12.776 | 90.00 | 95.61 | 90.00 | -812.805 eV | 0.76% | 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.