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) | 4.860 | 18.171 | 8.007 | 90.00 | 110.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.602 | 14.769 | 7.838 | 90.00 | 100.03 | 90.00 | -449.496 eV | 6.94% | Download CIF |
| MACE-OFF | P21/c (14) | 4.623 | 18.147 | 8.124 | 90.00 | 112.19 | 90.00 | -72620.504 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 4.941 | 18.467 | 8.083 | 90.00 | 109.73 | 90.00 | -447.640 eV | 0.74% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.900 | 14.311 | 7.697 | 90.00 | 99.88 | 90.00 | -449.455 eV | 8.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.671 | 14.678 | 6.287 | 90.00 | 101.73 | 90.00 | -72620.544 kJ/mol | 13.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.529 | 18.415 | 7.339 | 90.00 | 109.79 | 90.00 | -447.499 eV | 3.93% | 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.