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) | 7.218 | 8.216 | 11.424 | 70.06 | 87.66 | 65.13 | - | - | Download CIF |
| MACE | P-1 (2) | 6.834 | 8.121 | 11.173 | 68.80 | 76.02 | 66.07 | -379.872 eV | 2.73% | Download CIF |
| MACE-OFF | P-1 (2) | 6.998 | 8.054 | 11.352 | 107.71 | 93.35 | 114.50 | -48516.532 kJ/mol | 9.53% | Download CIF |
| UMA Best | P-1 (2) | 7.219 | 8.228 | 11.442 | 70.02 | 87.64 | 65.10 | -379.050 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.722 | 8.138 | 11.217 | 68.73 | 87.23 | 67.74 | -379.871 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.762 | 8.163 | 11.312 | 69.80 | 87.05 | 66.64 | -48516.509 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.893 | 8.232 | 11.458 | 109.92 | 90.97 | 108.21 | -378.985 eV | 8.82% | 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.