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) | 11.169 | 7.863 | 21.131 | 90.00 | 120.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.462 | 8.687 | 18.290 | 90.00 | 113.31 | 90.00 | -1146.246 eV | 5.72% | Download CIF |
| MACE-OFF | P21/c (14) | 10.386 | 8.046 | 18.826 | 90.00 | 113.44 | 90.00 | -130734.352 kJ/mol | 4.05% | Download CIF |
| UMA Best | P21/c (14) | 11.111 | 8.524 | 20.042 | 90.00 | 119.18 | 90.00 | -1138.718 eV | 2.48% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.480 | 8.539 | 18.602 | 90.00 | 113.87 | 90.00 | -1146.240 eV | 5.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.262 | 8.300 | 19.807 | 90.00 | 114.45 | 90.00 | -132121.573 kJ/mol | 3.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.594 | 8.617 | 20.230 | 90.00 | 116.09 | 90.00 | -1138.693 eV | 3.59% | 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.