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) | 3.900 | 5.850 | 12.280 | 90.00 | 99.15 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 4.127 | 6.453 | 10.422 | 90.00 | 113.15 | 90.00 | -134.593 eV | 6.51% | Download CIF |
| MACE-OFF | Pc (7) | 3.598 | 5.281 | 12.793 | 90.00 | 106.13 | 90.00 | -22494.994 kJ/mol | 4.25% | Download CIF |
| UMA | Pc (7) | 3.938 | 5.888 | 12.437 | 90.00 | 99.21 | 90.00 | -179.999 eV | 0.49% | Download CIF |
| GAFF+MACE | Pc (7) | 3.944 | 5.758 | 12.276 | 90.00 | 103.06 | 90.00 | -179.668 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF Best | Pc (7) | 3.887 | 5.863 | 12.322 | 90.00 | 99.16 | 90.00 | -22638.800 kJ/mol | 0.15% | Download CIF |
| GAFF+UMA | Pc (7) | 3.978 | 5.892 | 12.387 | 90.00 | 100.30 | 90.00 | -179.983 eV | 0.71% | 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.