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) | 11.331 | 9.483 | 12.653 | 90.00 | 98.40 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.023 | 9.190 | 12.381 | 90.00 | 98.37 | 90.00 | -898.635 eV | 1.33% | Download CIF |
| MACE-OFF | P21 (4) | 10.924 | 9.381 | 12.547 | 90.00 | 98.38 | 90.00 | -97954.661 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21 (4) | 11.334 | 9.485 | 12.661 | 90.00 | 98.40 | 90.00 | -893.038 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 10.986 | 9.128 | 12.363 | 90.00 | 99.04 | 90.00 | -898.615 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.339 | 9.323 | 12.506 | 90.00 | 103.26 | 90.00 | -97954.446 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21 (4) | 11.408 | 9.557 | 12.522 | 90.00 | 103.05 | 90.00 | -892.883 eV | 0.85% | 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.