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) | 11.358 | 16.352 | 12.999 | 90.00 | 101.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.708 | 15.703 | 12.738 | 90.00 | 102.53 | 90.00 | -1511.539 eV | 2.04% | Download CIF |
| MACE-OFF | P21/c (14) | 11.079 | 15.777 | 12.721 | 90.00 | 103.03 | 90.00 | -158519.849 kJ/mol | 1.49% | Download CIF |
| UMA | P21/c (14) | 11.156 | 16.148 | 12.720 | 90.00 | 102.52 | 90.00 | -1505.972 eV | 0.95% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.776 | 15.730 | 12.647 | 90.00 | 103.42 | 90.00 | -1511.370 eV | 2.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.926 | 15.686 | 12.472 | 90.00 | 103.26 | 90.00 | -158519.993 kJ/mol | 2.15% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 11.277 | 16.173 | 12.875 | 90.00 | 101.72 | 90.00 | -1505.967 eV | 0.47% | 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.