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 (4) | 4.897 | 12.320 | 14.601 | 90.00 | 96.85 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.984 | 12.616 | 14.236 | 90.00 | 99.46 | 90.00 | -577.014 eV | 1.35% | Download CIF |
| MACE-OFF | P21 (4) | 3.448 | 14.754 | 15.481 | 90.00 | 90.09 | 90.00 | -81093.142 kJ/mol | 9.85% | Download CIF |
| UMA Best | P21 (4) | 4.941 | 12.438 | 14.686 | 90.00 | 96.99 | 90.00 | -575.434 eV | 0.42% | Download CIF |
| GAFF+MACE | P21 (4) | 5.240 | 12.212 | 14.073 | 90.00 | 100.39 | 90.00 | -577.032 eV | 2.25% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.879 | 11.940 | 14.604 | 90.00 | 97.85 | 90.00 | -81555.003 kJ/mol | 0.67% | Download CIF |
| GAFF+UMA | P21 (4) | 4.961 | 12.351 | 14.699 | 90.00 | 97.48 | 90.00 | -575.424 eV | 0.43% | 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.