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) | 11.082 | 10.372 | 7.127 | 90.00 | 101.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.581 | 10.633 | 7.299 | 90.00 | 102.40 | 90.00 | -558.567 eV | 1.68% | Download CIF |
| MACE-OFF | P21/c (14) | 10.918 | 10.212 | 6.942 | 90.00 | 102.27 | 90.00 | -72102.497 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 11.099 | 10.403 | 7.146 | 90.00 | 101.27 | 90.00 | -555.388 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.141 | 10.646 | 7.780 | 90.00 | 107.36 | 90.00 | -558.470 eV | 3.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.494 | 10.208 | 7.284 | 90.00 | 105.58 | 90.00 | -72102.464 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.676 | 10.388 | 7.483 | 90.00 | 104.17 | 90.00 | -555.280 eV | 1.74% | 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.