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 | P-1 (2) | 5.993 | 9.448 | 10.674 | 72.93 | 81.94 | 75.29 | - | - | Download CIF |
| MACE | P-1 (2) | 5.858 | 9.308 | 10.529 | 70.80 | 81.47 | 76.65 | -359.149 eV | 1.22% | Download CIF |
| MACE-OFF | P-1 (2) | 5.969 | 9.288 | 10.627 | 73.60 | 81.77 | 75.42 | -46648.967 kJ/mol | 0.51% | Download CIF |
| UMA Best | P-1 (2) | 5.996 | 9.450 | 10.680 | 72.98 | 81.99 | 75.33 | -358.558 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.615 | 11.048 | 11.838 | 62.65 | 81.94 | 88.83 | -358.778 eV | 10.68% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.154 | 10.171 | 11.395 | 68.18 | 77.72 | 84.31 | -46648.844 kJ/mol | 6.40% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.920 | 11.221 | 11.509 | 114.38 | 98.79 | 90.36 | -358.403 eV | 14.21% | 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.