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 | P-1 (2) | 6.097 | 10.290 | 11.188 | 73.23 | 86.80 | 83.91 | - | - | Download CIF |
| MACE | P-1 (2) | 5.688 | 10.415 | 11.620 | 68.23 | 87.17 | 87.06 | -405.836 eV | 2.75% | Download CIF |
| MACE-OFF | P-1 (2) | 6.094 | 10.286 | 10.981 | 71.97 | 86.21 | 83.03 | -67779.275 kJ/mol | 0.57% | Download CIF |
| UMA Best | P-1 (2) | 6.168 | 10.358 | 11.274 | 73.26 | 87.24 | 84.50 | -401.357 eV | 0.53% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.690 | 10.393 | 11.729 | 67.73 | 87.34 | 87.73 | -405.836 eV | 3.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.356 | 9.734 | 10.861 | 75.97 | 86.38 | 82.88 | -67779.228 kJ/mol | 2.48% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.371 | 10.010 | 11.135 | 72.77 | 89.32 | 82.07 | -400.962 eV | 1.73% | 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.