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) | 10.653 | 9.557 | 8.869 | 90.00 | 93.90 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 10.648 | 9.503 | 8.842 | 90.00 | 94.26 | 90.00 | -592.268 eV | 0.19% | Download CIF |
| MACE-OFF | P21/c (14) | 10.751 | 9.469 | 8.436 | 90.00 | 93.51 | 90.00 | -101478.198 kJ/mol | 1.16% | Download CIF |
| UMA | P21/c (14) | 10.756 | 9.609 | 8.954 | 90.00 | 94.23 | 90.00 | -590.519 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.649 | 9.379 | 8.514 | 90.00 | 104.71 | 90.00 | -592.905 eV | 3.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.025 | 9.494 | 7.983 | 90.00 | 99.77 | 90.00 | -101477.873 kJ/mol | 2.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.359 | 9.526 | 8.705 | 90.00 | 103.90 | 90.00 | -590.484 eV | 2.39% | 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.