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) | 13.968 | 7.558 | 28.209 | 90.00 | 112.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.179 | 7.312 | 28.384 | 90.00 | 111.95 | 90.00 | -1780.590 eV | 1.63% | Download CIF |
| MACE-OFF | P21/c (14) | 13.609 | 7.116 | 28.053 | 90.00 | 110.98 | 90.00 | -215485.135 kJ/mol | 1.63% | Download CIF |
| UMA Best | P21/c (14) | 13.973 | 7.559 | 28.226 | 90.00 | 112.43 | 90.00 | -1773.409 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.142 | 7.327 | 28.384 | 90.00 | 111.80 | 90.00 | -1780.581 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.492 | 7.079 | 28.193 | 90.00 | 110.17 | 90.00 | -215485.201 kJ/mol | 1.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.689 | 7.478 | 28.422 | 90.00 | 113.38 | 90.00 | -1773.372 eV | 0.72% | 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.