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) | 9.111 | 10.837 | 22.986 | 90.00 | 109.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.927 | 10.747 | 22.171 | 90.00 | 110.61 | 90.00 | -1424.224 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 9.052 | 10.649 | 22.402 | 90.00 | 111.40 | 90.00 | -148161.701 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21/c (14) | 9.005 | 10.776 | 22.955 | 90.00 | 110.26 | 90.00 | -1418.137 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.118 | 10.917 | 21.801 | 90.00 | 113.35 | 90.00 | -1424.203 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.263 | 10.593 | 22.139 | 90.00 | 113.25 | 90.00 | -148161.689 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.229 | 10.745 | 22.462 | 90.00 | 112.07 | 90.00 | -1418.102 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.