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) | 10.537 | 7.927 | 10.162 | 90.00 | 105.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.351 | 7.799 | 10.026 | 90.00 | 104.71 | 90.00 | -574.570 eV | 0.85% | Download CIF |
| MACE-OFF | P21/c (14) | 10.964 | 8.137 | 9.224 | 90.00 | 106.04 | 90.00 | -82053.806 kJ/mol | 2.72% | Download CIF |
| UMA Best | P21/c (14) | 10.547 | 7.937 | 10.167 | 90.00 | 105.42 | 90.00 | -571.690 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.124 | 7.780 | 10.197 | 90.00 | 105.02 | 90.00 | -574.586 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.470 | 8.321 | 9.534 | 90.00 | 107.52 | 90.00 | -82053.562 kJ/mol | 2.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.902 | 8.361 | 9.738 | 90.00 | 105.04 | 90.00 | -571.578 eV | 2.21% | 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.