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 (4) | 6.328 | 7.424 | 28.730 | 90.00 | 95.89 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.279 | 7.418 | 28.532 | 90.00 | 96.10 | 90.00 | -976.031 eV | 0.28% | Download CIF |
| MACE-OFF | P21 (4) | 6.201 | 7.308 | 28.427 | 90.00 | 96.26 | 90.00 | -93303.548 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21 (4) | 6.331 | 7.429 | 28.750 | 90.00 | 95.89 | 90.00 | -973.264 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 6.287 | 7.414 | 28.768 | 90.00 | 95.16 | 90.00 | -975.929 eV | 0.22% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.271 | 7.380 | 28.772 | 90.00 | 95.57 | 90.00 | -93303.426 kJ/mol | 0.30% | Download CIF |
| GAFF+UMA | P21 (4) | 6.322 | 7.451 | 29.052 | 90.00 | 95.35 | 90.00 | -973.151 eV | 0.31% | 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.