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) | 6.628 | 21.387 | 11.790 | 90.00 | 90.08 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.924 | 19.986 | 11.555 | 90.00 | 90.50 | 90.00 | -1203.453 eV | 2.21% | Download CIF |
| MACE-OFF | P21 (4) | 6.608 | 21.189 | 11.712 | 90.00 | 90.09 | 90.00 | -123250.182 kJ/mol | 0.32% | Download CIF |
| UMA Best | P21 (4) | 6.666 | 21.403 | 11.815 | 90.00 | 90.09 | 90.00 | -1196.315 eV | 0.14% | Download CIF |
| GAFF+MACE | P21 (4) | 6.919 | 20.141 | 11.538 | 90.00 | 90.52 | 90.00 | -1203.362 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.614 | 21.162 | 11.679 | 90.00 | 90.44 | 90.00 | -123250.197 kJ/mol | 0.40% | Download CIF |
| GAFF+UMA | P21 (4) | 6.647 | 21.686 | 11.835 | 90.00 | 90.35 | 90.00 | -1196.179 eV | 0.37% | 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.