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) | 9.500 | 13.730 | 9.700 | 90.00 | 96.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.306 | 14.615 | 9.209 | 90.00 | 99.86 | 90.00 | -828.910 eV | 2.54% | Download CIF |
| MACE-OFF | P21/c (14) | 9.354 | 13.175 | 9.634 | 90.00 | 97.12 | 90.00 | -97265.751 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 9.466 | 13.598 | 9.686 | 90.00 | 97.01 | 90.00 | -827.371 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.079 | 15.826 | 9.928 | 90.00 | 106.86 | 90.00 | -828.481 eV | 6.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.926 | 13.814 | 9.662 | 90.00 | 100.27 | 90.00 | -97265.723 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.536 | 14.928 | 9.949 | 90.00 | 103.88 | 90.00 | -827.336 eV | 4.23% | 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.