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) | 10.616 | 7.226 | 21.640 | 90.00 | 119.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.308 | 6.977 | 20.619 | 90.00 | 116.81 | 90.00 | -912.514 eV | 2.06% | Download CIF |
| MACE-OFF | P21/c (14) | 10.378 | 6.834 | 21.217 | 90.00 | 118.91 | 90.00 | -119143.412 kJ/mol | 1.63% | Download CIF |
| UMA Best | P21/c (14) | 10.624 | 7.227 | 21.650 | 90.00 | 119.17 | 90.00 | -908.895 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.414 | 6.975 | 20.670 | 90.00 | 117.32 | 90.00 | -912.469 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.448 | 6.939 | 20.927 | 90.00 | 118.71 | 90.00 | -119143.419 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.631 | 7.202 | 21.225 | 90.00 | 118.83 | 90.00 | -908.815 eV | 0.43% | 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.