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) | 16.457 | 7.132 | 20.992 | 90.00 | 90.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.269 | 7.192 | 20.670 | 90.00 | 91.19 | 90.00 | -1665.428 eV | 0.66% | Download CIF |
| MACE-OFF | P21/c (14) | 16.248 | 6.879 | 20.658 | 90.00 | 91.15 | 90.00 | -174673.590 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 16.388 | 7.036 | 20.976 | 90.00 | 90.79 | 90.00 | -1659.018 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.335 | 7.203 | 20.343 | 90.00 | 92.82 | 90.00 | -1665.533 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.445 | 6.833 | 20.277 | 90.00 | 92.39 | 90.00 | -174673.399 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.518 | 7.098 | 20.444 | 90.00 | 92.14 | 90.00 | -1658.392 eV | 0.74% | 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.