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) | 10.923 | 6.436 | 23.184 | 90.00 | 91.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.329 | 6.007 | 21.662 | 90.00 | 91.18 | 90.00 | -1043.699 eV | 2.88% | Download CIF |
| MACE-OFF | P21/c (14) | 10.706 | 6.283 | 23.137 | 90.00 | 92.82 | 90.00 | -128545.214 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21/c (14) | 10.926 | 6.436 | 23.195 | 90.00 | 91.76 | 90.00 | -1038.538 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.162 | 6.148 | 21.658 | 90.00 | 91.75 | 90.00 | -1043.590 eV | 2.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.943 | 6.206 | 22.202 | 90.00 | 91.76 | 90.00 | -128545.381 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.819 | 6.375 | 22.953 | 90.00 | 92.08 | 90.00 | -1038.633 eV | 0.52% | 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.