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) | 8.801 | 13.728 | 9.607 | 90.00 | 94.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.685 | 13.586 | 9.582 | 90.00 | 94.67 | 90.00 | -823.117 eV | 0.46% | Download CIF |
| MACE-OFF | P21/c (14) | 8.608 | 13.140 | 9.928 | 90.00 | 96.10 | 90.00 | -101304.311 kJ/mol | 1.79% | Download CIF |
| UMA Best | P21/c (14) | 8.855 | 13.816 | 9.690 | 90.00 | 94.49 | 90.00 | -815.970 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.610 | 15.312 | 9.581 | 90.00 | 97.47 | 90.00 | -823.018 eV | 4.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.600 | 13.184 | 9.932 | 90.00 | 96.09 | 90.00 | -101304.308 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.704 | 15.615 | 10.034 | 90.00 | 97.44 | 90.00 | -815.745 eV | 5.39% | 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.