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 | Pc (7) | 3.820 | 7.468 | 16.453 | 90.00 | 100.51 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 3.748 | 7.460 | 16.358 | 90.00 | 97.84 | 90.00 | -296.431 eV | 0.68% | Download CIF |
| MACE-OFF | Pc (7) | 3.814 | 7.456 | 16.256 | 90.00 | 100.49 | 90.00 | -40344.480 kJ/mol | 0.26% | Download CIF |
| UMA Best | Pc (7) | 3.823 | 7.475 | 16.459 | 90.00 | 100.53 | 90.00 | -295.296 eV | 0.03% | Download CIF |
| GAFF+MACE | Pc (7) | 3.611 | 7.547 | 16.365 | 90.00 | 99.84 | 90.00 | -296.294 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 3.837 | 7.470 | 16.112 | 90.00 | 101.82 | 90.00 | -40344.477 kJ/mol | 0.54% | Download CIF |
| GAFF+UMA | Pc (7) | 3.952 | 7.449 | 16.328 | 90.00 | 103.73 | 90.00 | -295.260 eV | 1.04% | 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.