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) | 14.909 | 3.877 | 26.307 | 90.00 | 122.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.795 | 3.951 | 25.807 | 90.00 | 123.02 | 90.00 | -883.143 eV | 0.79% | Download CIF |
| MACE-OFF | P21/c (14) | 14.633 | 3.711 | 26.371 | 90.00 | 122.28 | 90.00 | -115376.993 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 14.867 | 3.861 | 26.262 | 90.00 | 122.95 | 90.00 | -877.012 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.820 | 3.958 | 25.677 | 90.00 | 122.94 | 90.00 | -883.134 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.900 | 3.708 | 25.638 | 90.00 | 122.46 | 90.00 | -115376.831 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.999 | 3.854 | 25.945 | 90.00 | 123.01 | 90.00 | -876.939 eV | 0.45% | 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.