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) | 10.957 | 17.368 | 7.956 | 90.00 | 108.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.699 | 18.100 | 7.739 | 90.00 | 109.87 | 90.00 | -936.295 eV | 1.64% | Download CIF |
| MACE-OFF | P21/c (14) | 10.828 | 17.041 | 7.944 | 90.00 | 108.89 | 90.00 | -116053.852 kJ/mol | 0.54% | Download CIF |
| UMA Best | P21/c (14) | 10.965 | 17.379 | 7.963 | 90.00 | 108.85 | 90.00 | -931.691 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.676 | 18.133 | 7.754 | 90.00 | 110.90 | 90.00 | -936.299 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.216 | 16.385 | 7.994 | 90.00 | 110.20 | 90.00 | -116053.804 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.367 | 16.973 | 8.011 | 90.00 | 110.28 | 90.00 | -931.505 eV | 1.25% | 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.