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) | 9.299 | 8.893 | 12.274 | 90.00 | 127.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.645 | 8.503 | 11.869 | 90.00 | 126.75 | 90.00 | -501.910 eV | 2.00% | Download CIF |
| MACE-OFF | P21/c (14) | 9.454 | 8.293 | 12.353 | 90.00 | 126.43 | 90.00 | -89480.188 kJ/mol | 1.64% | Download CIF |
| UMA Best | P21/c (14) | 9.352 | 8.932 | 12.337 | 90.00 | 127.87 | 90.00 | -504.241 eV | 0.25% | Download CIF |
| GAFF+MACE | P21 (4) | 9.440 | 8.781 | 9.733 | 90.00 | 103.38 | 90.00 | -501.789 eV | 6.18% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.372 | 8.916 | 9.480 | 90.00 | 98.75 | 90.00 | -89480.055 kJ/mol | 6.66% | Download CIF |
| GAFF+UMA | P21 (4) | 9.355 | 9.207 | 9.788 | 90.00 | 99.90 | 90.00 | -504.227 eV | 6.66% | 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.