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) | 9.368 | 8.486 | 15.846 | 90.00 | 113.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.277 | 8.301 | 15.694 | 90.00 | 112.75 | 90.00 | -779.831 eV | 0.72% | Download CIF |
| MACE-OFF | P21/c (14) | 9.248 | 8.400 | 15.604 | 90.00 | 112.97 | 90.00 | -97016.153 kJ/mol | 0.65% | Download CIF |
| UMA Best | P21/c (14) | 9.372 | 8.491 | 15.856 | 90.00 | 113.13 | 90.00 | -776.730 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.338 | 8.328 | 15.601 | 90.00 | 112.99 | 90.00 | -779.757 eV | 0.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.287 | 8.487 | 15.440 | 90.00 | 113.90 | 90.00 | -97016.091 kJ/mol | 0.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.483 | 8.527 | 15.710 | 90.00 | 112.95 | 90.00 | -776.636 eV | 0.44% | 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.