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) | 7.487 | 3.983 | 19.790 | 90.00 | 97.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.117 | 3.748 | 20.719 | 90.00 | 102.83 | 90.00 | -387.785 eV | 3.10% | Download CIF |
| MACE-OFF | P21/c (14) | 7.402 | 3.932 | 19.243 | 90.00 | 97.43 | 90.00 | -43539.125 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21/c (14) | 7.453 | 3.981 | 19.766 | 90.00 | 98.05 | 90.00 | -384.798 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.341 | 3.842 | 19.625 | 90.00 | 100.38 | 90.00 | -387.578 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.437 | 4.025 | 18.705 | 90.00 | 95.22 | 90.00 | -43539.103 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.447 | 4.017 | 18.999 | 90.00 | 96.53 | 90.00 | -384.764 eV | 0.97% | 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.