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) | 7.106 | 12.802 | 14.639 | 90.00 | 114.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.958 | 12.357 | 13.943 | 90.00 | 114.42 | 90.00 | -858.358 eV | 1.73% | Download CIF |
| MACE-OFF | P21/c (14) | 7.000 | 12.506 | 14.393 | 90.00 | 114.79 | 90.00 | -117710.617 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 7.160 | 12.852 | 14.764 | 90.00 | 114.65 | 90.00 | -849.783 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.001 | 12.308 | 13.890 | 90.00 | 113.97 | 90.00 | -858.332 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.047 | 12.276 | 14.287 | 90.00 | 113.61 | 90.00 | -117710.639 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.224 | 12.475 | 14.956 | 90.00 | 113.57 | 90.00 | -849.705 eV | 1.14% | 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.