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) | 39.031 | 5.648 | 23.048 | 90.00 | 91.19 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 37.722 | 5.746 | 22.828 | 90.00 | 92.45 | 90.00 | -3670.086 eV | 1.12% | Download CIF |
| MACE-OFF | C2/c (15) | 38.075 | 5.604 | 22.708 | 90.00 | 93.12 | 90.00 | -423181.744 kJ/mol | 0.96% | Download CIF |
| UMA Best | C2/c (15) | 39.119 | 5.678 | 23.129 | 90.00 | 91.19 | 90.00 | -3656.728 eV | 0.18% | Download CIF |
| GAFF+MACE | C2/c (15) | 36.842 | 5.731 | 23.333 | 90.00 | 91.18 | 90.00 | -3670.783 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 37.842 | 5.576 | 22.810 | 90.00 | 92.58 | 90.00 | -423181.677 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | C2/c (15) | 38.519 | 5.733 | 23.269 | 90.00 | 91.87 | 90.00 | -3656.689 eV | 0.69% | 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.