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) | 24.754 | 5.338 | 12.262 | 90.00 | 98.54 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 25.061 | 5.469 | 12.360 | 90.00 | 96.94 | 90.00 | -1004.582 eV | 0.90% | Download CIF |
| MACE-OFF | C2/c (15) | 25.279 | 5.354 | 11.991 | 90.00 | 96.74 | 90.00 | -180633.487 kJ/mol | 0.94% | Download CIF |
| UMA Best | C2/c (15) | 25.018 | 5.423 | 12.394 | 90.00 | 99.37 | 90.00 | -1003.554 eV | 0.70% | Download CIF |
| GAFF+MACE | C2/c (15) | 25.485 | 5.476 | 12.177 | 90.00 | 98.84 | 90.00 | -1004.500 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 28.000 | 4.659 | 12.987 | 90.00 | 114.31 | 90.00 | -180632.712 kJ/mol | 6.75% | Download CIF |
| GAFF+UMA | C2/c (15) | 28.162 | 4.830 | 13.392 | 90.00 | 114.49 | 90.00 | -1003.151 eV | 6.90% | 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.