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) | 5.511 | 10.043 | 17.529 | 103.08 | 92.53 | 98.28 | - | - | Download CIF |
| MACE | P-1 (2) | 5.477 | 10.022 | 17.144 | 102.30 | 92.45 | 99.10 | -647.799 eV | 0.66% | Download CIF |
| MACE-OFF | P-1 (2) | 5.313 | 9.919 | 17.213 | 104.15 | 91.45 | 97.77 | -71808.405 kJ/mol | 1.35% | Download CIF |
| UMA Best | P-1 (2) | 5.512 | 10.046 | 17.525 | 103.08 | 92.49 | 98.29 | -645.323 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.515 | 10.073 | 16.908 | 101.46 | 91.63 | 100.00 | -647.805 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.339 | 9.938 | 17.102 | 104.47 | 91.42 | 97.42 | -71808.401 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.671 | 10.079 | 16.939 | 103.18 | 91.89 | 98.50 | -645.301 eV | 1.19% | 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.