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) | 12.139 | 7.790 | 13.575 | 90.00 | 111.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.290 | 8.131 | 13.279 | 90.00 | 118.96 | 90.00 | -850.518 eV | 3.40% | Download CIF |
| MACE-OFF | P21/c (14) | 11.902 | 7.381 | 13.998 | 90.00 | 111.20 | 90.00 | -93234.234 kJ/mol | 1.72% | Download CIF |
| UMA Best | P21/c (14) | 12.146 | 7.795 | 13.581 | 90.00 | 111.15 | 90.00 | -844.857 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.241 | 7.981 | 13.868 | 90.00 | 118.80 | 90.00 | -850.362 eV | 2.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.974 | 7.334 | 14.070 | 90.00 | 111.73 | 90.00 | -93234.243 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.490 | 7.603 | 13.868 | 90.00 | 113.56 | 90.00 | -844.851 eV | 1.46% | 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.