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/c (15) | 29.964 | 7.395 | 22.377 | 90.00 | 131.70 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 29.383 | 7.621 | 21.490 | 90.00 | 132.21 | 90.00 | -2543.167 eV | 1.54% | Download CIF |
| MACE-OFF | C2/c (15) | 29.927 | 7.253 | 21.727 | 90.00 | 132.03 | 90.00 | -270364.866 kJ/mol | 0.85% | Download CIF |
| UMA Best | C2/c (15) | 30.009 | 7.432 | 21.984 | 90.00 | 132.03 | 90.00 | -2537.280 eV | 0.43% | Download CIF |
| GAFF+MACE | C2/c (15) | 29.514 | 7.647 | 20.849 | 90.00 | 132.21 | 90.00 | -2543.788 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 29.370 | 7.324 | 21.354 | 90.00 | 131.44 | 90.00 | -270365.334 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | C2/c (15) | 29.832 | 7.441 | 22.025 | 90.00 | 132.01 | 90.00 | -2537.365 eV | 0.47% | 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.