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) | 3.997 | 8.918 | 8.925 | 90.00 | 102.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.997 | 8.879 | 8.360 | 90.00 | 101.85 | 90.00 | -224.248 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 3.950 | 8.752 | 8.541 | 90.00 | 100.79 | 90.00 | -26866.106 kJ/mol | 1.35% | Download CIF |
| UMA | P21/c (14) | 4.026 | 8.969 | 8.981 | 90.00 | 102.25 | 90.00 | -224.065 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.995 | 8.871 | 8.436 | 90.00 | 101.08 | 90.00 | -224.231 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.909 | 8.785 | 8.549 | 90.00 | 100.73 | 90.00 | -26866.098 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 3.998 | 8.926 | 9.080 | 90.00 | 102.27 | 90.00 | -224.019 eV | 0.31% | 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.