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) | 29.001 | 4.841 | 20.474 | 90.00 | 113.16 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 29.454 | 4.712 | 20.010 | 90.00 | 114.92 | 90.00 | -1763.919 eV | 1.25% | Download CIF |
| MACE-OFF | C2/c (15) | 27.858 | 4.786 | 19.776 | 90.00 | 112.24 | 90.00 | -171442.052 kJ/mol | 1.50% | Download CIF |
| UMA Best | C2/c (15) | 29.005 | 4.842 | 20.479 | 90.00 | 113.16 | 90.00 | -1756.666 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 29.011 | 4.741 | 20.839 | 90.00 | 118.57 | 90.00 | -1763.979 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 27.881 | 4.783 | 20.539 | 90.00 | 116.31 | 90.00 | -171441.757 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | C2/c (15) | 28.546 | 4.876 | 20.829 | 90.00 | 116.21 | 90.00 | -1756.532 eV | 0.95% | 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.