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) | 4.869 | 10.807 | 20.205 | 90.00 | 97.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.798 | 10.606 | 19.974 | 90.00 | 97.56 | 90.00 | -751.152 eV | 0.75% | Download CIF |
| MACE-OFF | P21/c (14) | 4.742 | 10.408 | 19.788 | 90.00 | 98.35 | 90.00 | -83076.374 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21/c (14) | 4.844 | 10.732 | 20.194 | 90.00 | 97.87 | 90.00 | -748.060 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.237 | 11.268 | 21.311 | 90.00 | 93.51 | 90.00 | -751.250 eV | 4.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.165 | 10.722 | 21.816 | 90.00 | 96.48 | 90.00 | -83075.953 kJ/mol | 3.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.604 | 10.558 | 21.985 | 90.00 | 97.60 | 90.00 | -746.882 eV | 2.77% | 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.