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 | P-1 (2) | 8.714 | 9.426 | 10.207 | 85.93 | 71.50 | 78.28 | - | - | Download CIF |
| MACE | P-1 (2) | 8.415 | 9.322 | 10.254 | 92.21 | 108.42 | 98.51 | -539.305 eV | 6.71% | Download CIF |
| MACE-OFF | P-1 (2) | 8.522 | 9.203 | 9.712 | 86.96 | 73.28 | 78.86 | -56186.679 kJ/mol | 1.88% | Download CIF |
| UMA Best | P-1 (2) | 8.695 | 9.416 | 10.196 | 85.96 | 71.56 | 78.33 | -537.798 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.591 | 9.279 | 10.118 | 92.08 | 108.11 | 98.79 | -539.293 eV | 6.50% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.765 | 9.198 | 9.401 | 86.83 | 74.22 | 79.00 | -56186.696 kJ/mol | 2.22% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.728 | 9.357 | 10.077 | 85.39 | 71.81 | 77.99 | -537.797 eV | 0.47% | 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.