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 | Pnma (62) | 11.558 | 6.899 | 13.990 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 11.482 | 6.990 | 13.857 | 90.00 | 90.00 | 90.00 | -762.959 eV | 0.49% | Download CIF |
| MACE-OFF | Pnma (62) | 11.527 | 6.918 | 13.806 | 90.00 | 90.00 | 90.00 | -83051.217 kJ/mol | 0.31% | Download CIF |
| UMA Best | Pnma (62) | 11.592 | 6.920 | 14.023 | 90.00 | 90.00 | 90.00 | -760.012 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.270 | 11.599 | 13.419 | 90.00 | 105.23 | 90.00 | -763.437 eV | 19.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.284 | 11.604 | 13.224 | 90.00 | 104.06 | 90.00 | -83051.514 kJ/mol | 19.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.316 | 11.624 | 13.724 | 90.00 | 104.70 | 90.00 | -759.946 eV | 19.21% | 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.