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) | 21.003 | 8.721 | 9.753 | 90.00 | 111.04 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.330 | 8.085 | 9.824 | 90.00 | 109.16 | 90.00 | -1054.014 eV | 1.77% | Download CIF |
| MACE-OFF | C2/c (15) | 21.165 | 8.587 | 9.277 | 90.00 | 106.70 | 90.00 | -180779.530 kJ/mol | 1.60% | Download CIF |
| UMA Best | C2/c (15) | 21.006 | 8.722 | 9.771 | 90.00 | 110.90 | 90.00 | -1048.889 eV | 0.05% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.336 | 8.080 | 9.828 | 90.00 | 109.16 | 90.00 | -1054.015 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.150 | 8.603 | 9.258 | 90.00 | 106.77 | 90.00 | -180779.528 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.775 | 8.746 | 9.857 | 90.00 | 110.26 | 90.00 | -1048.899 eV | 0.48% | 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.