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) | 13.932 | 10.459 | 11.035 | 90.00 | 120.99 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 14.021 | 10.166 | 10.313 | 90.00 | 122.58 | 90.00 | -913.060 eV | 1.81% | Download CIF |
| MACE-OFF | C2/c (15) | 14.159 | 9.088 | 10.943 | 90.00 | 119.26 | 90.00 | -106640.935 kJ/mol | 2.75% | Download CIF |
| UMA | C2/c (15) | 13.871 | 10.497 | 10.949 | 90.00 | 120.03 | 90.00 | -908.242 eV | 0.35% | Download CIF |
| GAFF+MACE | C2/c (15) | 13.676 | 10.138 | 10.587 | 90.00 | 122.90 | 90.00 | -912.946 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 14.022 | 9.597 | 10.942 | 90.00 | 121.40 | 90.00 | -106640.530 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA Best | C2 (5) | 13.866 | 10.387 | 10.998 | 90.00 | 119.93 | 90.00 | -908.236 eV | 0.35% | 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.