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) | 8.228 | 9.076 | 9.579 | 116.92 | 101.25 | 100.92 | - | - | Download CIF |
| MACE | P-1 (2) | 8.354 | 9.079 | 9.192 | 117.68 | 104.50 | 99.48 | -408.481 eV | 1.44% | Download CIF |
| MACE-OFF | P-1 (2) | 8.069 | 8.982 | 9.292 | 116.45 | 101.58 | 100.15 | -47711.949 kJ/mol | 1.14% | Download CIF |
| UMA Best | P-1 (2) | 8.236 | 9.087 | 9.584 | 116.93 | 101.24 | 100.93 | -406.080 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.811 | 8.921 | 9.027 | 116.86 | 102.31 | 103.01 | -408.454 eV | 2.72% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.012 | 9.133 | 9.158 | 112.56 | 102.54 | 102.26 | -47711.938 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.224 | 9.236 | 9.317 | 112.38 | 102.84 | 102.27 | -406.014 eV | 1.45% | 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.