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/c (14) | 17.362 | 9.151 | 15.580 | 90.00 | 104.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.558 | 9.205 | 15.079 | 90.00 | 104.73 | 90.00 | -1521.176 eV | 0.84% | Download CIF |
| MACE-OFF | P21/c (14) | 16.872 | 9.021 | 15.372 | 90.00 | 104.64 | 90.00 | -202102.371 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 17.352 | 9.173 | 15.506 | 90.00 | 104.57 | 90.00 | -1522.797 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.379 | 10.198 | 14.815 | 90.00 | 103.41 | 90.00 | -1521.874 eV | 4.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.864 | 9.578 | 15.421 | 90.00 | 107.52 | 90.00 | -202102.565 kJ/mol | 2.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.573 | 9.593 | 15.534 | 90.00 | 107.41 | 90.00 | -1522.823 eV | 1.88% | 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.