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) | 8.875 | 19.555 | 6.869 | 90.00 | 106.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.677 | 19.432 | 6.906 | 90.00 | 106.20 | 90.00 | -779.929 eV | 0.57% | Download CIF |
| MACE-OFF | P21/c (14) | 8.669 | 19.391 | 6.624 | 90.00 | 103.79 | 90.00 | -101625.431 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 8.894 | 19.587 | 6.900 | 90.00 | 106.28 | 90.00 | -777.602 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.204 | 18.959 | 8.010 | 90.00 | 116.77 | 90.00 | -780.443 eV | 5.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.616 | 19.460 | 6.639 | 90.00 | 102.95 | 90.00 | -101625.397 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.774 | 19.661 | 6.914 | 90.00 | 104.64 | 90.00 | -777.543 eV | 0.54% | 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.