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) | 17.878 | 8.045 | 27.554 | 90.00 | 122.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.592 | 7.756 | 27.536 | 90.00 | 123.42 | 90.00 | -2257.463 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 17.494 | 7.819 | 27.149 | 90.00 | 123.10 | 90.00 | -233350.410 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21/c (14) | 17.777 | 7.986 | 27.607 | 90.00 | 122.53 | 90.00 | -2246.295 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.418 | 7.737 | 27.029 | 90.00 | 121.47 | 90.00 | -2257.630 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.199 | 7.843 | 26.749 | 90.00 | 121.27 | 90.00 | -233350.456 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.404 | 7.963 | 27.247 | 90.00 | 120.93 | 90.00 | -2246.151 eV | 0.94% | 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.