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) | 23.611 | 9.055 | 14.966 | 90.00 | 121.42 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 23.190 | 8.527 | 15.453 | 90.00 | 119.75 | 90.00 | -1932.264 eV | 1.97% | Download CIF |
| MACE-OFF | C2/c (15) | 23.118 | 8.978 | 14.502 | 90.00 | 122.44 | 90.00 | -166801.640 kJ/mol | 1.10% | Download CIF |
| UMA Best | C2/c (15) | 23.663 | 9.067 | 15.013 | 90.00 | 121.47 | 90.00 | -1923.621 eV | 0.12% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.644 | 8.926 | 15.163 | 90.00 | 120.62 | 90.00 | -1931.525 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 22.676 | 9.018 | 14.481 | 90.00 | 120.54 | 90.00 | -166801.295 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | C2/c (15) | 23.492 | 9.101 | 15.061 | 90.00 | 121.31 | 90.00 | -1923.562 eV | 0.29% | 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.