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) | 3.763 | 11.037 | 27.066 | 90.00 | 97.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.768 | 10.934 | 27.347 | 90.00 | 96.51 | 90.00 | -762.544 eV | 0.46% | Download CIF |
| MACE-OFF | P21/c (14) | 3.734 | 11.028 | 27.218 | 90.00 | 97.83 | 90.00 | -101045.897 kJ/mol | 0.24% | Download CIF |
| UMA Best | P21/c (14) | 3.771 | 11.049 | 27.145 | 90.00 | 97.70 | 90.00 | -758.379 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.719 | 10.852 | 27.772 | 90.00 | 93.15 | 90.00 | -762.519 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.747 | 10.585 | 28.099 | 90.00 | 90.68 | 90.00 | -101045.895 kJ/mol | 2.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.795 | 10.772 | 28.676 | 90.00 | 92.26 | 90.00 | -758.219 eV | 2.04% | 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.