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 | P-1 (2) | 7.716 | 12.871 | 21.889 | 94.70 | 97.15 | 93.00 | - | - | Download CIF |
| MACE | P-1 (2) | 7.857 | 12.510 | 20.668 | 99.54 | 97.70 | 95.11 | -1407.131 eV | 2.40% | Download CIF |
| MACE-OFF | P-1 (2) | 7.695 | 12.375 | 20.983 | 96.31 | 100.47 | 94.19 | -148180.792 kJ/mol | 1.94% | Download CIF |
| UMA Best | P-1 (2) | 7.768 | 12.769 | 21.654 | 95.16 | 98.06 | 93.08 | -1399.677 eV | 0.56% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.932 | 12.441 | 20.670 | 101.80 | 98.63 | 94.07 | -1407.095 eV | 2.84% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.746 | 12.287 | 20.801 | 98.70 | 100.48 | 92.61 | -148181.003 kJ/mol | 2.36% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.871 | 12.433 | 21.543 | 98.91 | 99.45 | 92.44 | -1399.878 eV | 1.82% | 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.