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 (4) | 9.581 | 5.378 | 14.998 | 90.00 | 102.15 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.523 | 5.282 | 14.593 | 90.00 | 104.00 | 90.00 | -493.888 eV | 1.02% | Download CIF |
| MACE-OFF | P21 (4) | 9.348 | 4.659 | 13.922 | 90.00 | 103.17 | 90.00 | -67751.183 kJ/mol | 3.92% | Download CIF |
| UMA Best | P21 (4) | 9.576 | 5.375 | 14.988 | 90.00 | 102.16 | 90.00 | -491.021 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 9.646 | 5.241 | 14.591 | 90.00 | 105.36 | 90.00 | -494.025 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.339 | 5.324 | 14.448 | 90.00 | 103.22 | 90.00 | -68244.541 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21 (4) | 9.586 | 5.389 | 14.897 | 90.00 | 102.09 | 90.00 | -490.946 eV | 0.16% | 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.