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) | 18.790 | 6.413 | 14.792 | 90.00 | 91.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.694 | 6.476 | 14.393 | 90.00 | 92.17 | 90.00 | -1217.438 eV | 0.79% | Download CIF |
| MACE-OFF | P21/c (14) | 18.128 | 6.332 | 14.564 | 90.00 | 90.11 | 90.00 | -128586.824 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 18.781 | 6.413 | 14.728 | 90.00 | 91.11 | 90.00 | -1211.731 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.951 | 6.611 | 14.955 | 90.00 | 97.67 | 90.00 | -1215.744 eV | 2.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.753 | 6.885 | 15.017 | 90.00 | 97.81 | 90.00 | -128585.719 kJ/mol | 3.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.184 | 6.849 | 15.335 | 90.00 | 95.41 | 90.00 | -1210.343 eV | 3.56% | 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.