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) | 5.218 | 8.412 | 13.249 | 102.61 | 98.64 | 92.87 | - | - | Download CIF |
| MACE | P-1 (2) | 5.235 | 8.179 | 13.316 | 103.77 | 98.80 | 90.73 | -381.746 eV | 0.92% | Download CIF |
| MACE-OFF | P-1 (2) | 5.182 | 7.807 | 13.047 | 100.80 | 98.90 | 92.11 | -45559.687 kJ/mol | 1.83% | Download CIF |
| UMA Best | P-1 (2) | 5.199 | 8.391 | 13.219 | 102.55 | 98.63 | 92.85 | -380.277 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.326 | 7.945 | 13.468 | 104.17 | 98.96 | 90.26 | -381.762 eV | 1.96% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.195 | 7.788 | 13.032 | 100.37 | 99.12 | 92.19 | -45559.684 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.172 | 8.501 | 13.063 | 101.05 | 100.09 | 92.72 | -380.269 eV | 0.85% | 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.