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) | 28.625 | 6.702 | 17.446 | 90.00 | 121.46 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 28.471 | 6.501 | 16.829 | 90.00 | 121.76 | 90.00 | -1973.207 eV | 1.21% | Download CIF |
| MACE-OFF | C2 (5) | 28.355 | 6.656 | 17.019 | 90.00 | 121.26 | 90.00 | -231107.300 kJ/mol | 0.70% | Download CIF |
| UMA Best | C2 (5) | 28.635 | 6.704 | 17.452 | 90.00 | 121.46 | 90.00 | -1964.858 eV | 0.02% | Download CIF |
| GAFF+MACE | C2 (5) | 28.900 | 6.505 | 16.787 | 90.00 | 122.26 | 90.00 | -1973.265 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 28.941 | 6.675 | 16.998 | 90.00 | 122.96 | 90.00 | -231107.376 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | C2 (5) | 29.390 | 6.749 | 17.394 | 90.00 | 122.99 | 90.00 | -1964.636 eV | 0.75% | 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.