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) | 14.061 | 5.188 | 18.379 | 90.00 | 122.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.047 | 4.674 | 19.088 | 90.00 | 123.56 | 90.00 | -733.792 eV | 2.43% | Download CIF |
| MACE-OFF | P21/c (14) | 13.267 | 5.201 | 17.821 | 90.00 | 120.39 | 90.00 | -93275.028 kJ/mol | 1.67% | Download CIF |
| UMA Best | P21/c (14) | 14.062 | 5.189 | 18.384 | 90.00 | 122.24 | 90.00 | -732.282 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.027 | 4.658 | 19.204 | 90.00 | 123.76 | 90.00 | -733.799 eV | 2.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.124 | 5.162 | 18.038 | 90.00 | 120.06 | 90.00 | -93275.011 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.377 | 5.165 | 18.303 | 90.00 | 120.24 | 90.00 | -732.237 eV | 1.14% | 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.