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) | 6.149 | 7.306 | 13.661 | 100.16 | 97.15 | 112.76 | - | - | Download CIF |
| MACE | P-1 (2) | 6.072 | 7.343 | 13.449 | 100.00 | 96.93 | 113.23 | -371.921 eV | 0.63% | Download CIF |
| MACE-OFF | P-1 (2) | 5.930 | 7.105 | 13.546 | 100.01 | 95.21 | 112.68 | -46433.425 kJ/mol | 1.39% | Download CIF |
| UMA Best | P-1 (2) | 6.159 | 7.310 | 13.682 | 100.17 | 97.13 | 112.77 | -371.274 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.054 | 7.355 | 13.255 | 75.71 | 85.09 | 67.66 | -371.955 eV | 8.42% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.768 | 7.014 | 13.808 | 101.39 | 95.73 | 109.12 | -46433.424 kJ/mol | 2.46% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.956 | 7.293 | 13.942 | 99.96 | 98.07 | 108.93 | -371.266 eV | 1.35% | 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.