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) | 10.697 | 20.356 | 7.805 | 90.00 | 102.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.143 | 20.082 | 7.779 | 90.00 | 102.98 | 90.00 | -1098.391 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 10.607 | 20.432 | 7.265 | 90.00 | 98.70 | 90.00 | -128211.339 kJ/mol | 1.74% | Download CIF |
| UMA Best | P21/c (14) | 10.705 | 20.366 | 7.806 | 90.00 | 102.85 | 90.00 | -1098.948 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.408 | 19.690 | 7.676 | 90.00 | 97.53 | 90.00 | -1098.015 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.677 | 20.093 | 7.280 | 90.00 | 93.87 | 90.00 | -128211.315 kJ/mol | 2.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.723 | 20.209 | 7.627 | 90.00 | 93.93 | 90.00 | -1098.911 eV | 1.37% | 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.