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 | R-3 (148) | 32.887 | 32.887 | 6.922 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | R-3 (148) | 31.962 | 31.962 | 7.078 | 90.00 | 90.00 | 120.00 | -4121.889 eV | 1.31% | Download CIF |
| MACE-OFF | R-3 (148) | 32.757 | 32.757 | 6.838 | 90.00 | 90.00 | 120.00 | -611068.618 kJ/mol | 0.34% | Download CIF |
| UMA Best | R-3 (148) | 32.888 | 32.888 | 6.923 | 90.00 | 90.00 | 120.00 | -4096.427 eV | 0.00% | Download CIF |
| GAFF+MACE | R-3 (148) | 31.603 | 31.603 | 7.170 | 90.00 | 90.00 | 120.00 | -4122.249 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | R-3 (148) | 32.327 | 32.327 | 6.913 | 90.00 | 90.00 | 120.00 | -611068.660 kJ/mol | 0.59% | Download CIF |
| GAFF+UMA | R-3 (148) | 32.474 | 32.474 | 7.115 | 90.00 | 90.00 | 120.00 | -4096.029 eV | 0.88% | 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.