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) | 19.666 | 9.525 | 14.388 | 90.00 | 111.36 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 19.666 | 9.525 | 14.388 | 90.00 | 111.36 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 19.356 | 9.273 | 13.969 | 90.00 | 110.04 | 90.00 | -201529.861 kJ/mol | 1.31% | Download CIF |
| UMA | P21/c (14) | 19.602 | 9.567 | 14.374 | 90.00 | 111.37 | 90.00 | -1589.316 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.666 | 9.525 | 14.388 | 90.00 | 111.36 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.550 | 9.402 | 13.584 | 90.00 | 108.93 | 90.00 | -201529.348 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.762 | 9.662 | 13.962 | 90.00 | 109.44 | 90.00 | -1588.127 eV | 0.99% | 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.