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 | Pna21 (33) | 14.959 | 25.711 | 4.500 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 14.479 | 25.434 | 4.783 | 90.00 | 90.00 | 90.00 | -1213.147 eV | 1.76% | Download CIF |
| MACE-OFF | Pna21 (33) | 14.988 | 25.549 | 4.389 | 90.00 | 90.00 | 90.00 | -152918.316 kJ/mol | 0.55% | Download CIF |
| UMA Best | Pna21 (33) | 14.962 | 25.827 | 4.531 | 90.00 | 90.00 | 90.00 | -1207.676 eV | 0.19% | Download CIF |
| GAFF+MACE | Pna21 (33) | 14.463 | 25.416 | 4.786 | 90.00 | 90.00 | 90.00 | -1213.158 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 14.940 | 26.166 | 4.274 | 90.00 | 90.00 | 90.00 | -152918.413 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | Pna21 (33) | 14.921 | 26.383 | 4.462 | 90.00 | 90.00 | 90.00 | -1207.614 eV | 0.62% | 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.