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) | 8.111 | 5.732 | 24.235 | 90.00 | 93.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.432 | 5.320 | 24.586 | 90.00 | 103.74 | 90.00 | -762.868 eV | 3.05% | Download CIF |
| MACE-OFF | P21/c (14) | 7.796 | 5.889 | 24.140 | 90.00 | 93.04 | 90.00 | -101472.529 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 8.124 | 5.736 | 24.309 | 90.00 | 93.54 | 90.00 | -763.786 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.397 | 5.357 | 24.470 | 90.00 | 98.98 | 90.00 | -762.488 eV | 2.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.851 | 5.876 | 23.897 | 90.00 | 91.53 | 90.00 | -101472.522 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.186 | 5.746 | 24.330 | 90.00 | 90.87 | 90.00 | -763.815 eV | 0.51% | 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.