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 | P212121 (19) | 9.367 | 9.539 | 17.098 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.152 | 9.634 | 17.000 | 90.00 | 90.00 | 90.00 | -995.145 eV | 0.65% | Download CIF |
| MACE-OFF | P212121 (19) | 9.219 | 9.245 | 16.982 | 90.00 | 90.00 | 90.00 | -108112.957 kJ/mol | 0.89% | Download CIF |
| UMA Best | P212121 (19) | 9.358 | 9.524 | 17.120 | 90.00 | 90.00 | 90.00 | -993.050 eV | 0.06% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.151 | 9.603 | 16.782 | 90.00 | 90.00 | 90.00 | -995.162 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.220 | 9.225 | 16.644 | 90.00 | 90.00 | 90.00 | -108112.937 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.321 | 9.508 | 16.774 | 90.00 | 90.00 | 90.00 | -993.008 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.