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 | P32 (145) | 12.310 | 12.310 | 3.890 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P3221 (154) | 14.421 | 14.421 | 3.356 | 90.00 | 90.00 | 120.00 | -213.152 eV | 8.01% | Download CIF |
| MACE-OFF | P3221 (154) | 12.921 | 12.921 | 3.554 | 90.00 | 90.00 | 120.00 | -41240.316 kJ/mol | 3.09% | Download CIF |
| UMA Best | P32 (145) | 12.380 | 12.380 | 3.942 | 90.00 | 90.00 | 120.00 | -323.176 eV | 0.41% | Download CIF |
| GAFF+MACE | P32 (145) | 12.071 | 12.071 | 3.554 | 90.00 | 90.00 | 120.00 | -323.589 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P32 (145) | 12.385 | 12.385 | 3.669 | 90.00 | 90.00 | 120.00 | -41611.086 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P32 (145) | 12.324 | 12.324 | 3.999 | 90.00 | 90.00 | 120.00 | -323.163 eV | 0.51% | 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.