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 | C2/c (15) | 18.703 | 9.955 | 15.016 | 90.00 | 122.30 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 18.478 | 9.620 | 14.859 | 90.00 | 122.58 | 90.00 | -1639.819 eV | 0.96% | Download CIF |
| MACE-OFF | C2/c (15) | 18.290 | 9.759 | 14.530 | 90.00 | 123.92 | 90.00 | -174721.714 kJ/mol | 1.38% | Download CIF |
| UMA Best | C2/c (15) | 18.648 | 9.842 | 14.920 | 90.00 | 122.70 | 90.00 | -1632.686 eV | 0.38% | Download CIF |
| GAFF+MACE | C2/c (15) | 18.274 | 9.919 | 14.533 | 90.00 | 121.16 | 90.00 | -1639.898 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 18.167 | 9.830 | 14.249 | 90.00 | 123.04 | 90.00 | -174721.712 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | C2/c (15) | 18.644 | 9.842 | 14.802 | 90.00 | 122.45 | 90.00 | -1632.640 eV | 0.49% | 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.