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) | 6.473 | 20.045 | 14.312 | 90.00 | 106.58 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 6.473 | 20.045 | 14.312 | 90.00 | 106.58 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 6.219 | 19.984 | 13.984 | 90.00 | 108.29 | 90.00 | -122819.742 kJ/mol | 1.25% | Download CIF |
| UMA | P21/c (14) | 6.475 | 20.052 | 14.315 | 90.00 | 106.59 | 90.00 | -1222.780 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.473 | 20.045 | 14.312 | 90.00 | 106.58 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.003 | 19.839 | 14.637 | 90.00 | 104.12 | 90.00 | -122819.291 kJ/mol | 1.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.138 | 20.350 | 14.633 | 90.00 | 104.69 | 90.00 | -1222.476 eV | 1.67% | 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.