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) | 7.637 | 7.863 | 10.067 | 110.10 | 106.26 | 95.21 | - | - | Download CIF |
| MACE | P-1 (2) | 7.696 | 7.796 | 10.106 | 67.89 | 69.61 | 87.48 | -360.485 eV | 8.35% | Download CIF |
| MACE-OFF | P-1 (2) | 6.922 | 7.802 | 10.103 | 110.69 | 99.71 | 105.37 | -50261.235 kJ/mol | 3.35% | Download CIF |
| UMA Best | P-1 (2) | 7.642 | 7.873 | 10.072 | 110.04 | 106.29 | 95.21 | -358.283 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.494 | 7.524 | 10.307 | 109.21 | 104.95 | 101.07 | -360.547 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.970 | 7.813 | 9.987 | 110.36 | 100.65 | 103.81 | -50261.221 kJ/mol | 3.03% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.296 | 7.853 | 10.211 | 110.18 | 99.30 | 102.48 | -358.205 eV | 2.33% | 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.