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) | 6.969 | 15.603 | 14.597 | 90.00 | 98.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.870 | 15.545 | 14.649 | 90.00 | 100.41 | 90.00 | -1076.703 eV | 0.51% | Download CIF |
| MACE-OFF | P21/c (14) | 6.712 | 15.372 | 14.318 | 90.00 | 95.87 | 90.00 | -128217.777 kJ/mol | 1.45% | Download CIF |
| UMA Best | P21/c (14) | 6.977 | 15.624 | 14.600 | 90.00 | 98.65 | 90.00 | -1072.222 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.933 | 15.598 | 14.603 | 90.00 | 101.71 | 90.00 | -1076.725 eV | 0.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.806 | 15.335 | 14.156 | 90.00 | 96.52 | 90.00 | -128217.819 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.861 | 15.852 | 14.849 | 90.00 | 96.38 | 90.00 | -1072.147 eV | 1.03% | 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.