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 | C2 (5) | 31.765 | 5.547 | 19.144 | 90.00 | 125.45 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 31.307 | 5.359 | 18.361 | 90.00 | 125.51 | 90.00 | -1813.298 eV | 1.49% | Download CIF |
| MACE-OFF | C2 (5) | 31.052 | 5.353 | 18.423 | 90.00 | 126.13 | 90.00 | -212343.657 kJ/mol | 1.65% | Download CIF |
| UMA Best | C2 (5) | 31.884 | 5.461 | 19.166 | 90.00 | 125.55 | 90.00 | -1810.169 eV | 0.35% | Download CIF |
| GAFF+MACE | C2 (5) | 31.483 | 5.354 | 18.557 | 90.00 | 125.73 | 90.00 | -1812.942 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 31.340 | 5.363 | 18.674 | 90.00 | 125.61 | 90.00 | -212343.354 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | C2 (5) | 31.897 | 5.470 | 18.974 | 90.00 | 126.42 | 90.00 | -1810.165 eV | 0.54% | 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.