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) | 5.830 | 5.541 | 16.345 | 90.00 | 94.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.602 | 5.638 | 16.094 | 90.00 | 95.78 | 90.00 | -336.170 eV | 1.30% | Download CIF |
| MACE-OFF | P21/c (14) | 5.735 | 5.459 | 15.918 | 90.00 | 94.03 | 90.00 | -49255.482 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 5.837 | 5.548 | 16.363 | 90.00 | 94.52 | 90.00 | -335.527 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.093 | 5.322 | 15.270 | 90.00 | 93.09 | 90.00 | -336.167 eV | 2.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.188 | 5.243 | 15.373 | 90.00 | 98.12 | 90.00 | -49255.429 kJ/mol | 3.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.323 | 5.232 | 16.207 | 90.00 | 99.70 | 90.00 | -335.391 eV | 2.95% | 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.