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) | 6.649 | 8.716 | 15.802 | 90.00 | 103.73 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 6.665 | 8.491 | 15.710 | 90.00 | 105.61 | 90.00 | -573.973 eV | 0.74% | Download CIF |
| MACE-OFF | P21/c (14) | 6.825 | 7.751 | 14.434 | 90.00 | 103.61 | 90.00 | -106056.949 kJ/mol | 3.74% | Download CIF |
| UMA | P21/c (14) | 6.696 | 8.957 | 15.994 | 90.00 | 105.18 | 90.00 | -571.247 eV | 0.91% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.770 | 8.552 | 14.932 | 90.00 | 100.45 | 90.00 | -573.648 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.739 | 8.397 | 15.230 | 90.00 | 101.56 | 90.00 | -106346.512 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.970 | 8.552 | 15.788 | 90.00 | 104.58 | 90.00 | -570.797 eV | 1.21% | 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.