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) | 5.387 | 26.817 | 10.921 | 90.00 | 104.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.449 | 26.409 | 11.073 | 90.00 | 104.28 | 90.00 | -1073.758 eV | 0.68% | Download CIF |
| MACE-OFF Best | P21/c (14) | 5.382 | 26.821 | 10.743 | 90.00 | 104.29 | 90.00 | -138431.243 kJ/mol | 0.29% | Download CIF |
| UMA | P21/c (14) | 5.412 | 26.878 | 11.115 | 90.00 | 104.83 | 90.00 | -1070.096 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.469 | 26.442 | 11.057 | 90.00 | 104.84 | 90.00 | -1073.726 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.291 | 27.355 | 10.653 | 90.00 | 103.51 | 90.00 | -138431.266 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.357 | 27.604 | 11.025 | 90.00 | 104.36 | 90.00 | -1069.975 eV | 0.75% | 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.