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) | 34.634 | 9.308 | 15.673 | 90.00 | 91.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 34.124 | 9.096 | 15.246 | 90.00 | 91.51 | 90.00 | -3196.279 eV | 1.09% | Download CIF |
| MACE-OFF | P21/c (14) | 34.181 | 9.166 | 15.339 | 90.00 | 92.20 | 90.00 | -320917.624 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21/c (14) | 34.578 | 9.281 | 15.584 | 90.00 | 91.81 | 90.00 | -3179.115 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 32.302 | 9.363 | 15.128 | 90.00 | 97.36 | 90.00 | -3196.915 eV | 2.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 33.993 | 9.148 | 15.424 | 90.00 | 91.88 | 90.00 | -320916.961 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 31.986 | 9.444 | 15.338 | 90.00 | 97.33 | 90.00 | -3179.299 eV | 2.40% | 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.