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) | 8.712 | 15.747 | 16.113 | 90.00 | 91.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.653 | 15.672 | 15.950 | 90.00 | 91.54 | 90.00 | -1443.143 eV | 0.41% | Download CIF |
| MACE-OFF | P21/c (14) | 8.637 | 15.484 | 15.877 | 90.00 | 90.71 | 90.00 | -162089.035 kJ/mol | 0.69% | Download CIF |
| UMA Best | P21/c (14) | 8.711 | 15.740 | 16.110 | 90.00 | 91.02 | 90.00 | -1438.131 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.657 | 15.693 | 15.831 | 90.00 | 91.79 | 90.00 | -1443.152 eV | 0.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.509 | 15.602 | 15.926 | 90.00 | 91.99 | 90.00 | -162089.037 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.372 | 15.791 | 16.307 | 90.00 | 90.72 | 90.00 | -1437.984 eV | 0.92% | 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.