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) | 17.681 | 5.869 | 14.246 | 90.00 | 98.13 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 17.747 | 5.777 | 13.031 | 90.00 | 95.96 | 90.00 | -1073.189 eV | 1.95% | Download CIF |
| MACE-OFF | C2 (5) | 17.243 | 5.781 | 13.995 | 90.00 | 96.66 | 90.00 | -106241.902 kJ/mol | 1.09% | Download CIF |
| UMA Best | C2 (5) | 17.704 | 5.912 | 14.296 | 90.00 | 98.16 | 90.00 | -1066.387 eV | 0.21% | Download CIF |
| GAFF+MACE | C2 (5) | 17.775 | 5.787 | 13.607 | 90.00 | 94.57 | 90.00 | -1072.759 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 17.497 | 5.800 | 13.927 | 90.00 | 95.69 | 90.00 | -106241.845 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | C2 (5) | 17.688 | 5.983 | 14.176 | 90.00 | 95.74 | 90.00 | -1066.325 eV | 0.63% | 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.