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 | P21/c (14) | 11.885 | 5.455 | 41.074 | 90.00 | 101.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.801 | 5.473 | 40.104 | 90.00 | 100.23 | 90.00 | -1792.266 eV | 0.67% | Download CIF |
| MACE-OFF | P21/c (14) | 11.598 | 5.372 | 40.149 | 90.00 | 100.03 | 90.00 | -199366.261 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 11.897 | 5.461 | 41.102 | 90.00 | 101.37 | 90.00 | -1786.509 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.933 | 5.418 | 39.866 | 90.00 | 99.52 | 90.00 | -1792.268 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.716 | 5.367 | 39.753 | 90.00 | 99.12 | 90.00 | -199366.223 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.145 | 5.409 | 40.731 | 90.00 | 99.80 | 90.00 | -1786.324 eV | 0.79% | 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.