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) | 12.469 | 10.249 | 19.753 | 90.00 | 121.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.256 | 10.061 | 19.394 | 90.00 | 122.96 | 90.00 | -1449.815 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 12.316 | 10.178 | 19.435 | 90.00 | 121.19 | 90.00 | -153609.034 kJ/mol | 0.63% | Download CIF |
| UMA Best | P21/c (14) | 12.456 | 10.193 | 19.757 | 90.00 | 121.76 | 90.00 | -1443.722 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.461 | 9.967 | 19.549 | 90.00 | 124.06 | 90.00 | -1449.834 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.222 | 10.220 | 19.041 | 90.00 | 121.27 | 90.00 | -153609.098 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.305 | 10.279 | 19.493 | 90.00 | 121.45 | 90.00 | -1443.629 eV | 0.51% | 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.