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) | 36.772 | 7.020 | 13.849 | 90.00 | 97.89 | 90.00 | - | - | Download CIF |
| MACE Best | C2/c (15) | 36.596 | 6.999 | 13.746 | 90.00 | 98.10 | 90.00 | -2350.999 eV | 0.27% | Download CIF |
| MACE-OFF | C2/c (15) | 36.471 | 6.818 | 13.686 | 90.00 | 98.04 | 90.00 | -233568.432 kJ/mol | 0.82% | Download CIF |
| UMA | C2/c (15) | 36.664 | 6.952 | 13.785 | 90.00 | 97.99 | 90.00 | -2339.668 eV | 0.30% | Download CIF |
| GAFF+MACE | C2/c (15) | 36.840 | 6.978 | 13.517 | 90.00 | 98.28 | 90.00 | -2351.030 eV | 0.57% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 36.817 | 6.735 | 13.443 | 90.00 | 100.09 | 90.00 | -233568.404 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | C2/c (15) | 36.891 | 6.918 | 13.514 | 90.00 | 99.56 | 90.00 | -2339.460 eV | 0.85% | 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.