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) | 3.871 | 12.338 | 24.748 | 90.00 | 93.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.483 | 12.270 | 24.428 | 90.00 | 94.55 | 90.00 | -667.190 eV | 3.08% | Download CIF |
| MACE-OFF | P21/c (14) | 3.868 | 12.153 | 23.353 | 90.00 | 94.82 | 90.00 | -119134.662 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21/c (14) | 3.871 | 12.335 | 24.741 | 90.00 | 93.05 | 90.00 | -804.964 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.073 | 11.830 | 24.252 | 90.00 | 92.50 | 90.00 | -808.171 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.880 | 12.284 | 24.098 | 90.00 | 90.13 | 90.00 | -119575.721 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.847 | 12.259 | 24.621 | 90.00 | 92.19 | 90.00 | -804.965 eV | 0.37% | 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.