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) | 4.932 | 11.665 | 21.619 | 90.00 | 94.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.881 | 10.148 | 20.165 | 90.00 | 90.49 | 90.00 | -833.871 eV | 6.91% | Download CIF |
| MACE-OFF | P21/c (14) | 5.037 | 11.524 | 20.598 | 90.00 | 97.50 | 90.00 | -113401.672 kJ/mol | 1.58% | Download CIF |
| UMA Best | P21/c (14) | 4.969 | 11.643 | 21.807 | 90.00 | 94.82 | 90.00 | -829.617 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.587 | 11.674 | 23.317 | 90.00 | 92.31 | 90.00 | -833.043 eV | 2.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.029 | 11.545 | 20.620 | 90.00 | 97.75 | 90.00 | -113401.680 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.940 | 11.669 | 21.994 | 90.00 | 94.72 | 90.00 | -829.611 eV | 0.35% | 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.