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) | 10.640 | 8.030 | 13.061 | 90.00 | 101.89 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.405 | 7.894 | 12.889 | 90.00 | 101.89 | 90.00 | -724.260 eV | 0.87% | Download CIF |
| MACE-OFF | P21 (4) | 10.510 | 7.978 | 12.721 | 90.00 | 101.37 | 90.00 | -93322.295 kJ/mol | 0.79% | Download CIF |
| UMA Best | P21 (4) | 10.641 | 8.026 | 13.071 | 90.00 | 101.88 | 90.00 | -721.486 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 10.363 | 7.873 | 12.747 | 90.00 | 101.50 | 90.00 | -724.263 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.416 | 7.948 | 12.685 | 90.00 | 101.29 | 90.00 | -93322.316 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P21 (4) | 10.665 | 7.935 | 13.082 | 90.00 | 102.18 | 90.00 | -721.360 eV | 0.29% | 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.