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 | C2/c (15) | 36.126 | 8.196 | 14.398 | 90.00 | 100.83 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 35.711 | 7.841 | 14.374 | 90.00 | 100.75 | 90.00 | -2812.835 eV | 0.95% | Download CIF |
| MACE-OFF | C2/c (15) | 35.879 | 8.011 | 14.240 | 90.00 | 100.90 | 90.00 | -319687.567 kJ/mol | 0.68% | Download CIF |
| UMA Best | C2/c (15) | 36.064 | 8.147 | 14.397 | 90.00 | 100.89 | 90.00 | -2806.555 eV | 0.14% | Download CIF |
| GAFF+MACE | C2/c (15) | 35.786 | 7.812 | 14.362 | 90.00 | 100.54 | 90.00 | -2812.849 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 35.730 | 7.862 | 14.080 | 90.00 | 100.25 | 90.00 | -319687.797 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | C2/c (15) | 35.977 | 7.917 | 14.349 | 90.00 | 99.80 | 90.00 | -2806.572 eV | 0.79% | 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.