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) | 20.603 | 8.747 | 9.720 | 90.00 | 110.37 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.333 | 8.083 | 9.826 | 90.00 | 109.16 | 90.00 | -1054.014 eV | 2.15% | Download CIF |
| MACE-OFF | C2/c (15) | 21.159 | 8.591 | 9.272 | 90.00 | 106.71 | 90.00 | -180779.530 kJ/mol | 1.85% | Download CIF |
| UMA Best | C2/c (15) | 20.710 | 8.771 | 9.778 | 90.00 | 110.32 | 90.00 | -1048.891 eV | 0.24% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.336 | 8.080 | 9.829 | 90.00 | 109.16 | 90.00 | -1054.015 eV | 2.16% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.149 | 8.603 | 9.258 | 90.00 | 106.77 | 90.00 | -180779.528 kJ/mol | 1.84% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.780 | 8.745 | 9.857 | 90.00 | 110.26 | 90.00 | -1048.900 eV | 0.39% | 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.