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) | 8.273 | 8.798 | 8.940 | 108.07 | 113.25 | 95.15 | - | - | Download CIF |
| MACE | P-1 (2) | 7.811 | 8.605 | 9.000 | 112.80 | 110.08 | 97.42 | -348.072 eV | 2.35% | Download CIF |
| MACE-OFF | P-1 (2) | 6.497 | 7.575 | 8.267 | 114.29 | 105.84 | 95.27 | -52172.083 kJ/mol | 8.42% | Download CIF |
| UMA Best | P-1 (2) | 8.204 | 8.746 | 8.894 | 108.24 | 113.16 | 94.97 | -346.127 eV | 0.36% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.454 | 8.798 | 9.145 | 114.41 | 111.85 | 90.68 | -348.009 eV | 3.16% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.783 | 8.643 | 8.830 | 112.23 | 112.22 | 92.14 | -52483.796 kJ/mol | 2.24% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.195 | 8.725 | 8.892 | 108.25 | 113.27 | 94.65 | -346.101 eV | 0.45% | 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.