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) | 20.690 | 8.750 | 9.730 | 90.00 | 110.45 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.332 | 8.083 | 9.826 | 90.00 | 109.16 | 90.00 | -1054.014 eV | 2.07% | Download CIF |
| MACE-OFF | C2/c (15) | 21.161 | 8.590 | 9.274 | 90.00 | 106.71 | 90.00 | -180779.530 kJ/mol | 1.81% | Download CIF |
| UMA Best | C2/c (15) | 20.759 | 8.762 | 9.772 | 90.00 | 110.38 | 90.00 | -1048.892 eV | 0.16% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.337 | 8.079 | 9.828 | 90.00 | 109.16 | 90.00 | -1054.015 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.149 | 8.603 | 9.258 | 90.00 | 106.77 | 90.00 | -180779.528 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.784 | 8.744 | 9.856 | 90.00 | 110.25 | 90.00 | -1048.900 eV | 0.32% | 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.