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) | 8.551 | 21.374 | 17.241 | 90.00 | 104.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.154 | 20.710 | 16.797 | 90.00 | 105.06 | 90.00 | -1949.722 eV | 1.79% | Download CIF |
| MACE-OFF | P21/c (14) | 8.322 | 20.583 | 16.673 | 90.00 | 103.70 | 90.00 | -188364.437 kJ/mol | 1.66% | Download CIF |
| UMA Best | P21/c (14) | 8.552 | 21.195 | 17.182 | 90.00 | 104.29 | 90.00 | -1941.695 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.426 | 21.513 | 16.551 | 90.00 | 102.46 | 90.00 | -1948.708 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.350 | 21.084 | 16.361 | 90.00 | 102.42 | 90.00 | -188364.237 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.404 | 21.437 | 16.600 | 90.00 | 102.38 | 90.00 | -1941.659 eV | 1.13% | 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.