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) | 6.594 | 17.132 | 6.782 | 90.00 | 97.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.674 | 17.509 | 6.912 | 90.00 | 97.00 | 90.00 | -512.267 eV | 0.98% | Download CIF |
| MACE-OFF | P21/c (14) | 6.386 | 16.395 | 6.565 | 90.00 | 99.59 | 90.00 | -84967.144 kJ/mol | 1.93% | Download CIF |
| UMA Best | P21/c (14) | 6.638 | 17.348 | 6.933 | 90.00 | 97.77 | 90.00 | -511.433 eV | 0.71% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.662 | 17.834 | 6.732 | 90.00 | 92.70 | 90.00 | -512.301 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.417 | 16.370 | 6.337 | 90.00 | 98.97 | 90.00 | -84967.124 kJ/mol | 2.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.630 | 17.665 | 6.754 | 90.00 | 95.56 | 90.00 | -511.388 eV | 0.90% | 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.