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) | 10.854 | 8.974 | 14.894 | 90.00 | 90.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.374 | 9.435 | 14.918 | 90.00 | 92.03 | 90.00 | -993.813 eV | 1.81% | Download CIF |
| MACE-OFF | P21/c (14) | 11.323 | 8.095 | 14.749 | 90.00 | 93.72 | 90.00 | -116175.259 kJ/mol | 2.86% | Download CIF |
| UMA Best | P21/c (14) | 10.778 | 8.960 | 14.812 | 90.00 | 90.12 | 90.00 | -990.524 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.436 | 9.288 | 15.011 | 90.00 | 91.95 | 90.00 | -993.805 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.629 | 7.919 | 14.626 | 90.00 | 93.46 | 90.00 | -116175.249 kJ/mol | 3.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.363 | 8.312 | 14.901 | 90.00 | 93.11 | 90.00 | -990.519 eV | 2.31% | 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.