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 | C2/c (15) | 11.942 | 15.419 | 25.774 | 90.00 | 95.29 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 11.156 | 14.871 | 26.357 | 90.00 | 94.22 | 90.00 | -3203.455 eV | 2.17% | Download CIF |
| MACE-OFF | C2/c (15) | 11.722 | 15.072 | 25.495 | 90.00 | 95.41 | 90.00 | -265701.134 kJ/mol | 0.87% | Download CIF |
| UMA Best | C2/c (15) | 11.825 | 15.315 | 25.798 | 90.00 | 95.56 | 90.00 | -3194.449 eV | 0.32% | Download CIF |
| GAFF+MACE | C2/c (15) | 11.267 | 14.926 | 26.127 | 90.00 | 95.06 | 90.00 | -3203.234 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 11.576 | 15.062 | 25.703 | 90.00 | 95.22 | 90.00 | -265700.821 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | C2/c (15) | 11.635 | 15.290 | 25.892 | 90.00 | 95.31 | 90.00 | -3194.031 eV | 0.64% | 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.