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) | 8.893 | 19.193 | 17.405 | 90.00 | 118.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.669 | 19.824 | 17.114 | 90.00 | 117.16 | 90.00 | -1822.630 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 8.673 | 18.729 | 17.113 | 90.00 | 117.65 | 90.00 | -189704.954 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 8.895 | 19.194 | 17.408 | 90.00 | 118.28 | 90.00 | -1817.296 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.679 | 19.811 | 17.188 | 90.00 | 117.45 | 90.00 | -1822.638 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.804 | 18.269 | 17.471 | 90.00 | 117.95 | 90.00 | -189704.858 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.930 | 18.723 | 17.589 | 90.00 | 118.24 | 90.00 | -1817.205 eV | 0.66% | 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.