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) | 5.804 | 25.470 | 14.050 | 90.00 | 93.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.458 | 24.763 | 13.979 | 90.00 | 93.02 | 90.00 | -1359.313 eV | 1.62% | Download CIF |
| MACE-OFF | P21/c (14) | 5.338 | 26.137 | 13.877 | 90.00 | 97.47 | 90.00 | -204810.023 kJ/mol | 2.32% | Download CIF |
| UMA | P21/c (14) | 5.896 | 26.088 | 14.240 | 90.00 | 93.77 | 90.00 | -1344.497 eV | 0.90% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.454 | 24.562 | 14.297 | 90.00 | 95.27 | 90.00 | -1356.831 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF Best | P21/c (14) | 5.760 | 25.653 | 13.955 | 90.00 | 94.93 | 90.00 | -206243.675 kJ/mol | 0.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.931 | 26.056 | 14.415 | 90.00 | 93.86 | 90.00 | -1344.574 eV | 1.18% | 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.