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 | P212121 (19) | 6.973 | 14.747 | 19.916 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.214 | 12.992 | 17.652 | 90.00 | 90.00 | 90.00 | -1294.825 eV | 4.45% | Download CIF |
| MACE-OFF | P212121 (19) | 6.870 | 14.226 | 19.382 | 90.00 | 90.00 | 90.00 | -167747.007 kJ/mol | 1.28% | Download CIF |
| UMA Best | P212121 (19) | 6.957 | 14.472 | 19.838 | 90.00 | 90.00 | 90.00 | -1290.043 eV | 0.42% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.187 | 13.503 | 17.789 | 90.00 | 90.00 | 90.00 | -1294.520 eV | 3.70% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.110 | 14.133 | 18.427 | 90.00 | 90.00 | 90.00 | -167747.337 kJ/mol | 2.27% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.213 | 14.435 | 18.718 | 90.00 | 90.00 | 90.00 | -1289.952 eV | 1.93% | 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.