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) | 11.654 | 22.255 | 7.426 | 90.00 | 92.12 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 11.407 | 22.059 | 7.160 | 90.00 | 92.09 | 90.00 | -1342.691 eV | 1.10% | Download CIF |
| MACE-OFF | Cc (9) | 11.560 | 21.985 | 7.302 | 90.00 | 91.74 | 90.00 | -161480.702 kJ/mol | 0.65% | Download CIF |
| UMA Best | Cc (9) | 11.659 | 22.263 | 7.428 | 90.00 | 92.12 | 90.00 | -1338.736 eV | 0.02% | Download CIF |
| GAFF+MACE | Cc (9) | 11.411 | 22.044 | 7.172 | 90.00 | 91.33 | 90.00 | -1342.682 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 11.585 | 22.009 | 7.264 | 90.00 | 91.11 | 90.00 | -161480.700 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA | Cc (9) | 11.714 | 22.230 | 7.432 | 90.00 | 91.55 | 90.00 | -1338.714 eV | 0.17% | 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.