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) | 8.020 | 12.792 | 13.085 | 90.00 | 98.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.794 | 12.786 | 13.451 | 90.00 | 93.01 | 90.00 | -939.319 eV | 1.41% | Download CIF |
| MACE-OFF Best | P21/c (14) | 7.920 | 12.689 | 12.940 | 90.00 | 98.66 | 90.00 | -107852.331 kJ/mol | 0.58% | Download CIF |
| UMA | P21/c (14) | 8.188 | 12.948 | 13.082 | 90.00 | 96.75 | 90.00 | -934.509 eV | 0.68% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.814 | 12.788 | 13.414 | 90.00 | 93.18 | 90.00 | -939.309 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.095 | 12.625 | 12.723 | 90.00 | 99.30 | 90.00 | -107852.382 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.325 | 12.995 | 12.838 | 90.00 | 96.99 | 90.00 | -934.502 eV | 1.31% | 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.