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) | 6.956 | 9.913 | 7.200 | 90.00 | 117.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.153 | 9.548 | 7.324 | 90.00 | 117.93 | 90.00 | -298.546 eV | 1.38% | Download CIF |
| MACE-OFF | P21/c (14) | 6.909 | 9.939 | 7.147 | 90.00 | 117.60 | 90.00 | -46919.439 kJ/mol | 0.31% | Download CIF |
| UMA Best | P21/c (14) | 6.927 | 9.829 | 7.182 | 90.00 | 117.99 | 90.00 | -299.023 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.205 | 9.513 | 7.374 | 90.00 | 118.25 | 90.00 | -298.548 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.870 | 9.939 | 7.037 | 90.00 | 117.16 | 90.00 | -46919.432 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.060 | 9.800 | 7.048 | 90.00 | 117.94 | 90.00 | -299.009 eV | 0.80% | 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.