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 (4) | 7.351 | 6.805 | 18.133 | 90.00 | 92.02 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.982 | 6.846 | 18.034 | 90.00 | 95.20 | 90.00 | -609.251 eV | 1.32% | Download CIF |
| MACE-OFF | P21 (4) | 7.211 | 6.670 | 17.881 | 90.00 | 91.69 | 90.00 | -68607.758 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21 (4) | 7.353 | 6.805 | 18.135 | 90.00 | 92.00 | 90.00 | -607.369 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 6.946 | 6.851 | 18.131 | 90.00 | 95.32 | 90.00 | -609.251 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.179 | 6.673 | 17.901 | 90.00 | 91.85 | 90.00 | -68607.748 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21 (4) | 7.284 | 6.801 | 18.159 | 90.00 | 92.48 | 90.00 | -607.319 eV | 0.23% | 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.