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) | 8.824 | 8.471 | 10.775 | 90.00 | 103.34 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.198 | 8.068 | 10.471 | 90.00 | 100.37 | 90.00 | -497.377 eV | 2.24% | Download CIF |
| MACE-OFF | P21 (4) | 9.027 | 8.652 | 10.843 | 90.00 | 103.71 | 90.00 | -96226.335 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21 (4) | 8.983 | 8.609 | 10.944 | 90.00 | 103.30 | 90.00 | -495.348 eV | 0.84% | Download CIF |
| GAFF+MACE | P21 (4) | 8.859 | 8.122 | 10.828 | 90.00 | 103.13 | 90.00 | -497.204 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.028 | 8.705 | 10.935 | 90.00 | 103.87 | 90.00 | -96226.322 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21 (4) | 8.986 | 8.648 | 11.055 | 90.00 | 103.47 | 90.00 | -495.337 eV | 1.10% | 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.