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 | P21 (4) | 9.426 | 7.477 | 12.352 | 90.00 | 97.90 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.937 | 7.228 | 11.759 | 90.00 | 96.93 | 90.00 | -592.753 eV | 2.31% | Download CIF |
| MACE-OFF | P21 (4) | 9.345 | 7.194 | 11.876 | 90.00 | 97.98 | 90.00 | -64525.480 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21 (4) | 9.402 | 7.449 | 12.298 | 90.00 | 97.69 | 90.00 | -588.898 eV | 0.20% | Download CIF |
| GAFF+MACE | P21 (4) | 8.908 | 7.227 | 11.754 | 90.00 | 96.60 | 90.00 | -592.718 eV | 2.40% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.351 | 7.158 | 11.983 | 90.00 | 97.04 | 90.00 | -64525.472 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21 (4) | 9.443 | 7.325 | 12.257 | 90.00 | 96.90 | 90.00 | -588.839 eV | 0.59% | 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.