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) | 6.050 | 8.218 | 16.171 | 88.79 | 82.33 | 81.94 | - | - | Download CIF |
| MACE | P-1 (2) | 6.102 | 7.982 | 16.522 | 84.91 | 79.92 | 80.22 | -513.535 eV | 1.73% | Download CIF |
| MACE-OFF | P-1 (2) | 5.961 | 8.074 | 16.094 | 88.81 | 82.37 | 82.30 | -56110.235 kJ/mol | 0.65% | Download CIF |
| UMA Best | P-1 (2) | 6.071 | 8.238 | 16.256 | 88.67 | 82.30 | 81.95 | -512.489 eV | 0.20% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.705 | 9.067 | 16.199 | 77.73 | 88.10 | 75.06 | -513.339 eV | 4.90% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.636 | 8.819 | 15.708 | 81.82 | 88.98 | 78.84 | -56110.239 kJ/mol | 4.39% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.546 | 9.352 | 16.017 | 83.35 | 87.73 | 78.27 | -512.345 eV | 5.19% | 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.