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) | 13.540 | 8.375 | 20.289 | 90.00 | 108.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.434 | 8.259 | 19.693 | 90.00 | 108.47 | 90.00 | -1417.010 eV | 0.87% | Download CIF |
| MACE-OFF | P21/c (14) | 13.213 | 8.368 | 19.403 | 90.00 | 107.15 | 90.00 | -166194.210 kJ/mol | 1.25% | Download CIF |
| UMA Best | P21/c (14) | 13.545 | 8.378 | 20.292 | 90.00 | 108.28 | 90.00 | -1413.292 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.735 | 7.989 | 21.650 | 90.00 | 110.97 | 90.00 | -1416.107 eV | 2.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.512 | 7.995 | 21.208 | 90.00 | 110.38 | 90.00 | -166193.906 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.697 | 8.089 | 21.473 | 90.00 | 110.95 | 90.00 | -1412.913 eV | 1.98% | 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.