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) | 12.595 | 9.974 | 18.159 | 90.00 | 129.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.034 | 9.727 | 17.166 | 90.00 | 127.43 | 90.00 | -1173.193 eV | 2.24% | Download CIF |
| MACE-OFF | P21/c (14) | 12.215 | 9.390 | 17.848 | 90.00 | 127.95 | 90.00 | -116957.075 kJ/mol | 1.89% | Download CIF |
| UMA Best | P21/c (14) | 12.493 | 9.934 | 18.001 | 90.00 | 129.02 | 90.00 | -1168.084 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.326 | 10.137 | 15.264 | 90.00 | 120.79 | 90.00 | -1173.021 eV | 4.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.802 | 9.651 | 15.043 | 90.00 | 120.54 | 90.00 | -116956.849 kJ/mol | 4.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.055 | 9.982 | 15.993 | 90.00 | 122.39 | 90.00 | -1167.554 eV | 3.25% | 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.