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 (5) | 23.764 | 11.606 | 16.088 | 90.00 | 130.41 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 23.056 | 11.338 | 15.616 | 90.00 | 130.23 | 90.00 | -2258.182 eV | 1.39% | Download CIF |
| MACE-OFF | C2 (5) | 23.498 | 11.289 | 15.451 | 90.00 | 130.81 | 90.00 | -265049.785 kJ/mol | 1.34% | Download CIF |
| UMA Best | C2 (5) | 23.770 | 11.608 | 16.089 | 90.00 | 130.41 | 90.00 | -2250.811 eV | 0.01% | Download CIF |
| GAFF+MACE | C2 (5) | 23.208 | 11.284 | 15.592 | 90.00 | 130.41 | 90.00 | -2258.136 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 23.545 | 11.230 | 15.569 | 90.00 | 131.25 | 90.00 | -265049.801 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | C2 (5) | 24.054 | 11.492 | 16.055 | 90.00 | 131.07 | 90.00 | -2250.824 eV | 0.46% | 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.