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) | 13.063 | 11.491 | 14.314 | 90.00 | 101.61 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 12.289 | 11.520 | 14.034 | 90.00 | 105.50 | 90.00 | -1432.820 eV | 1.72% | Download CIF |
| MACE-OFF | C2/c (15) | 12.801 | 11.100 | 14.197 | 90.00 | 101.95 | 90.00 | -165883.357 kJ/mol | 1.07% | Download CIF |
| UMA Best | C2/c (15) | 13.066 | 11.492 | 14.317 | 90.00 | 101.60 | 90.00 | -1427.223 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 12.358 | 11.458 | 14.046 | 90.00 | 103.34 | 90.00 | -1432.670 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 12.769 | 11.133 | 14.280 | 90.00 | 101.17 | 90.00 | -165883.313 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | C2/c (15) | 12.877 | 11.474 | 14.302 | 90.00 | 101.26 | 90.00 | -1427.206 eV | 0.31% | 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.