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) | 14.493 | 10.332 | 19.972 | 90.00 | 114.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.695 | 9.892 | 20.618 | 90.00 | 116.76 | 90.00 | -1924.205 eV | 1.66% | Download CIF |
| MACE-OFF | P21/c (14) | 14.131 | 10.292 | 19.677 | 90.00 | 115.45 | 90.00 | -198711.412 kJ/mol | 0.78% | Download CIF |
| UMA Best | P21/c (14) | 14.501 | 10.329 | 19.987 | 90.00 | 114.86 | 90.00 | -1921.495 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.694 | 9.989 | 20.323 | 90.00 | 116.86 | 90.00 | -1924.111 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.086 | 10.391 | 19.599 | 90.00 | 115.89 | 90.00 | -198711.249 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.565 | 10.415 | 19.837 | 90.00 | 116.07 | 90.00 | -1921.364 eV | 0.44% | 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.