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) | 3.858 | 11.817 | 9.685 | 90.00 | 100.30 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 3.676 | 11.800 | 9.974 | 90.00 | 102.71 | 90.00 | -286.061 eV | 1.53% | Download CIF |
| MACE-OFF | Pc (7) | 3.675 | 11.759 | 9.639 | 90.00 | 98.40 | 90.00 | -39208.996 kJ/mol | 1.13% | Download CIF |
| UMA Best | Pc (7) | 3.903 | 11.863 | 9.690 | 90.00 | 100.37 | 90.00 | -284.717 eV | 0.28% | Download CIF |
| GAFF+MACE | Pc (7) | 3.664 | 11.792 | 10.025 | 90.00 | 103.53 | 90.00 | -286.054 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 3.675 | 11.766 | 9.600 | 90.00 | 97.11 | 90.00 | -39208.992 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | Pc (7) | 4.090 | 11.778 | 9.665 | 90.00 | 98.56 | 90.00 | -284.691 eV | 1.25% | 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.