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 | P21/c (14) | 11.035 | 9.718 | 22.805 | 90.00 | 107.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.124 | 9.491 | 22.163 | 90.00 | 106.94 | 90.00 | -1557.669 eV | 1.03% | Download CIF |
| MACE-OFF | P21/c (14) | 10.933 | 9.590 | 22.332 | 90.00 | 107.11 | 90.00 | -166235.677 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21/c (14) | 11.045 | 9.680 | 22.718 | 90.00 | 107.24 | 90.00 | -1550.796 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.123 | 9.499 | 22.161 | 90.00 | 106.94 | 90.00 | -1557.686 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.899 | 9.662 | 22.254 | 90.00 | 106.27 | 90.00 | -166235.665 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.995 | 9.749 | 22.589 | 90.00 | 106.56 | 90.00 | -1550.681 eV | 0.34% | 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.