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) | 6.585 | 12.507 | 16.054 | 90.00 | 91.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.652 | 12.910 | 14.789 | 90.00 | 92.42 | 90.00 | -919.235 eV | 2.10% | Download CIF |
| MACE-OFF | P21/c (14) | 6.441 | 11.971 | 15.912 | 90.00 | 92.33 | 90.00 | -95791.940 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 6.517 | 12.348 | 15.934 | 90.00 | 91.82 | 90.00 | -915.393 eV | 0.53% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.224 | 13.366 | 15.434 | 90.00 | 92.60 | 90.00 | -919.277 eV | 2.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.311 | 11.940 | 15.880 | 90.00 | 90.61 | 90.00 | -95792.001 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.403 | 12.272 | 16.153 | 90.00 | 90.48 | 90.00 | -915.377 eV | 0.98% | 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.