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) | 14.984 | 5.627 | 25.484 | 90.00 | 109.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.980 | 5.597 | 25.211 | 90.00 | 109.91 | 90.00 | -1346.022 eV | 0.27% | Download CIF |
| MACE-OFF | P21/c (14) | 14.308 | 5.461 | 25.437 | 90.00 | 111.15 | 90.00 | -161023.416 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21/c (14) | 14.985 | 5.629 | 25.502 | 90.00 | 109.94 | 90.00 | -1342.563 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.194 | 5.423 | 25.405 | 90.00 | 110.27 | 90.00 | -1345.872 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.605 | 5.383 | 25.423 | 90.00 | 112.44 | 90.00 | -161023.329 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.004 | 5.514 | 25.683 | 90.00 | 110.22 | 90.00 | -1342.358 eV | 0.51% | 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.