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) | 6.962 | 8.155 | 23.861 | 90.00 | 106.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.677 | 7.858 | 23.412 | 90.00 | 105.40 | 90.00 | -871.008 eV | 1.66% | Download CIF |
| MACE-OFF | P21/c (14) | 6.867 | 7.790 | 23.800 | 90.00 | 106.19 | 90.00 | -108649.335 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 6.961 | 8.149 | 23.904 | 90.00 | 105.95 | 90.00 | -868.448 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.638 | 7.841 | 23.648 | 90.00 | 106.08 | 90.00 | -870.775 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.508 | 7.822 | 23.942 | 90.00 | 105.72 | 90.00 | -108649.447 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.846 | 8.116 | 23.849 | 90.00 | 105.44 | 90.00 | -868.448 eV | 0.42% | 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.