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) | 3.833 | 13.137 | 24.138 | 90.00 | 92.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.961 | 12.710 | 24.944 | 90.00 | 91.26 | 90.00 | -816.017 eV | 1.79% | Download CIF |
| MACE-OFF | P21/c (14) | 3.890 | 12.758 | 23.308 | 90.00 | 96.49 | 90.00 | -111520.579 kJ/mol | 1.64% | Download CIF |
| UMA Best | P21/c (14) | 3.946 | 13.217 | 24.114 | 90.00 | 92.96 | 90.00 | -815.580 eV | 0.63% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.952 | 12.684 | 25.029 | 90.00 | 90.97 | 90.00 | -815.992 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.885 | 12.728 | 23.535 | 90.00 | 96.88 | 90.00 | -111520.551 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.923 | 13.184 | 24.483 | 90.00 | 95.11 | 90.00 | -815.526 eV | 0.90% | 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.