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) | 11.520 | 6.373 | 15.870 | 90.00 | 129.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.771 | 6.260 | 15.382 | 90.00 | 127.33 | 90.00 | -573.645 eV | 2.05% | Download CIF |
| MACE-OFF | P21/c (14) | 11.194 | 6.199 | 15.233 | 90.00 | 128.88 | 90.00 | -60424.144 kJ/mol | 1.61% | Download CIF |
| UMA Best | P21/c (14) | 11.516 | 6.375 | 15.863 | 90.00 | 128.98 | 90.00 | -572.109 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.347 | 6.667 | 15.797 | 90.00 | 132.83 | 90.00 | -573.308 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.018 | 6.681 | 15.143 | 90.00 | 132.64 | 90.00 | -60423.989 kJ/mol | 2.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.396 | 6.625 | 15.626 | 90.00 | 132.58 | 90.00 | -572.032 eV | 1.42% | 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.