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) | 8.254 | 14.155 | 18.161 | 100.21 | 99.08 | 102.17 | - | - | Download CIF |
| MACE | P-1 (2) | 8.149 | 13.748 | 17.767 | 96.37 | 95.99 | 102.35 | -1374.242 eV | 1.71% | Download CIF |
| MACE-OFF | P-1 (2) | 8.215 | 13.974 | 17.804 | 101.13 | 99.40 | 103.41 | -159462.591 kJ/mol | 0.85% | Download CIF |
| UMA Best | P-1 (2) | 8.257 | 14.160 | 18.168 | 100.21 | 99.08 | 102.17 | -1368.216 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.165 | 13.912 | 17.930 | 98.63 | 97.64 | 103.64 | -1373.841 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.223 | 13.919 | 17.901 | 100.42 | 97.78 | 104.93 | -159462.478 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.320 | 14.131 | 18.057 | 99.55 | 97.41 | 103.72 | -1368.152 eV | 0.62% | 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.