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) | 32.212 | 7.636 | 24.866 | 90.00 | 122.34 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 32.426 | 7.760 | 23.297 | 90.00 | 121.43 | 90.00 | -2276.514 eV | 1.52% | Download CIF |
| MACE-OFF | C2/c (15) | 31.823 | 7.623 | 24.801 | 90.00 | 122.98 | 90.00 | -289995.643 kJ/mol | 0.33% | Download CIF |
| UMA Best | C2/c (15) | 32.273 | 7.671 | 24.899 | 90.00 | 122.01 | 90.00 | -2269.733 eV | 0.16% | Download CIF |
| GAFF+MACE | C2/c (15) | 26.862 | 7.720 | 17.926 | 90.00 | 102.98 | 90.00 | -2279.258 eV | 9.40% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 26.923 | 7.545 | 17.908 | 90.00 | 102.68 | 90.00 | -289997.112 kJ/mol | 9.42% | Download CIF |
| GAFF+UMA | C2/c (15) | 31.999 | 7.663 | 24.778 | 90.00 | 122.41 | 90.00 | -2269.554 eV | 0.23% | 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.