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) | 5.501 | 9.069 | 12.435 | 90.00 | 113.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.276 | 8.719 | 13.114 | 90.00 | 112.78 | 90.00 | -352.992 eV | 2.30% | Download CIF |
| MACE-OFF | P21/c (14) | 5.846 | 8.120 | 12.547 | 90.00 | 112.60 | 90.00 | -66899.753 kJ/mol | 3.03% | Download CIF |
| UMA Best | P21/c (14) | 5.601 | 9.286 | 12.704 | 90.00 | 114.09 | 90.00 | -352.474 eV | 1.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.573 | 11.779 | 7.700 | 90.00 | 101.71 | 90.00 | -352.534 eV | 15.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.630 | 11.313 | 8.041 | 90.00 | 111.60 | 90.00 | -66899.303 kJ/mol | 13.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.094 | 11.284 | 9.024 | 90.00 | 103.54 | 90.00 | -352.034 eV | 11.36% | 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.