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) | 8.233 | 11.212 | 11.848 | 87.19 | 84.76 | 86.86 | - | - | Download CIF |
| MACE | P-1 (2) | 8.115 | 11.280 | 11.856 | 86.54 | 85.58 | 88.10 | -757.167 eV | 0.60% | Download CIF |
| MACE-OFF | P-1 (2) | 8.120 | 11.002 | 11.600 | 89.02 | 84.77 | 87.15 | -81181.977 kJ/mol | 1.09% | Download CIF |
| UMA Best | P-1 (2) | 8.236 | 11.217 | 11.854 | 87.20 | 84.75 | 86.86 | -754.169 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.146 | 11.155 | 11.767 | 86.67 | 87.25 | 89.03 | -757.150 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.148 | 11.004 | 11.543 | 89.21 | 85.34 | 87.04 | -81181.953 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.239 | 11.198 | 11.727 | 87.18 | 85.36 | 86.95 | -754.158 eV | 0.27% | 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.