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) | 4.913 | 13.194 | 12.359 | 90.00 | 99.33 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 4.868 | 13.153 | 12.131 | 90.00 | 100.51 | 90.00 | -535.787 eV | 0.62% | Download CIF |
| MACE-OFF | Pc (7) | 4.816 | 12.692 | 12.111 | 90.00 | 98.25 | 90.00 | -64990.407 kJ/mol | 1.40% | Download CIF |
| UMA Best | Pc (7) | 4.914 | 13.198 | 12.363 | 90.00 | 99.33 | 90.00 | -533.691 eV | 0.01% | Download CIF |
| GAFF+MACE | Pc (7) | 4.942 | 13.097 | 12.053 | 90.00 | 101.07 | 90.00 | -535.782 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 4.849 | 12.643 | 12.056 | 90.00 | 97.57 | 90.00 | -64990.405 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | Pc (7) | 4.946 | 12.988 | 12.284 | 90.00 | 98.69 | 90.00 | -533.682 eV | 0.53% | 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.