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) | 24.304 | 24.304 | 6.858 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | R-3 (148) | 24.242 | 24.242 | 6.986 | 90.00 | 90.00 | 120.00 | -2428.623 eV | 0.40% | Download CIF |
| MACE-OFF | R-3 (148) | 23.939 | 23.939 | 6.902 | 90.00 | 90.00 | 120.00 | -305706.009 kJ/mol | 0.61% | Download CIF |
| UMA Best | R-3 (148) | 24.308 | 24.308 | 6.858 | 90.00 | 90.00 | 120.00 | -2424.161 eV | 0.01% | Download CIF |
| GAFF+MACE | R-3 (148) | 24.162 | 24.162 | 7.049 | 90.00 | 90.00 | 120.00 | -2428.623 eV | 0.66% | Download CIF |
| GAFF+MACE-OFF | R-3 (148) | 24.000 | 24.000 | 6.895 | 90.00 | 90.00 | 120.00 | -305705.935 kJ/mol | 0.51% | Download CIF |
| GAFF+UMA | R-3 (148) | 24.327 | 24.327 | 6.872 | 90.00 | 90.00 | 120.00 | -2424.104 eV | 0.06% | 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.