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) | 17.670 | 8.064 | 12.926 | 90.00 | 102.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.016 | 7.743 | 12.337 | 90.00 | 105.26 | 90.00 | -1160.397 eV | 2.00% | Download CIF |
| MACE-OFF | P21/c (14) | 17.976 | 7.655 | 12.662 | 90.00 | 105.49 | 90.00 | -130789.786 kJ/mol | 1.75% | Download CIF |
| UMA Best | P21/c (14) | 17.670 | 8.018 | 12.899 | 90.00 | 102.52 | 90.00 | -1154.863 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.029 | 7.698 | 12.038 | 90.00 | 104.29 | 90.00 | -1160.371 eV | 2.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.149 | 7.650 | 12.284 | 90.00 | 104.69 | 90.00 | -130789.725 kJ/mol | 2.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.372 | 7.843 | 12.421 | 90.00 | 104.83 | 90.00 | -1154.728 eV | 1.98% | 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.