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 | Cc (9) | 23.906 | 13.626 | 13.954 | 90.00 | 101.66 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 23.937 | 12.751 | 13.611 | 90.00 | 99.72 | 90.00 | -2888.543 eV | 1.68% | Download CIF |
| MACE-OFF | Cc (9) | 22.319 | 13.458 | 13.553 | 90.00 | 99.87 | 90.00 | -314563.840 kJ/mol | 1.96% | Download CIF |
| UMA Best | Cc (9) | 23.679 | 13.511 | 13.849 | 90.00 | 101.26 | 90.00 | -2879.761 eV | 0.46% | Download CIF |
| GAFF+MACE | Cc (9) | 23.436 | 12.940 | 13.456 | 90.00 | 99.57 | 90.00 | -2888.488 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 20.797 | 14.333 | 13.414 | 90.00 | 103.07 | 90.00 | -314564.346 kJ/mol | 3.81% | Download CIF |
| GAFF+UMA | Cc (9) | 23.058 | 13.424 | 13.708 | 90.00 | 101.51 | 90.00 | -2879.760 eV | 1.15% | 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.