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) | 23.850 | 7.900 | 13.070 | 90.00 | 120.40 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 23.990 | 7.824 | 12.187 | 90.00 | 119.98 | 90.00 | -1424.457 eV | 1.42% | Download CIF |
| MACE-OFF | C2/c (15) | 23.336 | 7.765 | 12.759 | 90.00 | 120.70 | 90.00 | -145839.604 kJ/mol | 1.07% | Download CIF |
| UMA Best | C2/c (15) | 23.796 | 7.874 | 13.015 | 90.00 | 120.31 | 90.00 | -1418.409 eV | 0.17% | Download CIF |
| GAFF+MACE | C2/c (15) | 24.046 | 7.710 | 12.192 | 90.00 | 118.79 | 90.00 | -712.133 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 23.896 | 7.609 | 12.582 | 90.00 | 118.94 | 90.00 | -72919.670 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.692 | 12.663 | 12.809 | 116.96 | 90.00 | 107.68 | -709.150 eV | 28.62% | 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.