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) | 8.066 | 22.532 | 10.840 | 90.00 | 101.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.477 | 22.873 | 10.558 | 90.00 | 101.95 | 90.00 | -1279.786 eV | 1.91% | Download CIF |
| MACE-OFF | P21/c (14) | 7.791 | 22.252 | 10.581 | 90.00 | 103.10 | 90.00 | -133284.711 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 7.970 | 22.531 | 10.792 | 90.00 | 101.93 | 90.00 | -1273.475 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.483 | 22.873 | 10.539 | 90.00 | 101.86 | 90.00 | -1279.784 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.901 | 22.293 | 10.426 | 90.00 | 103.02 | 90.00 | -133284.712 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.031 | 22.540 | 10.531 | 90.00 | 102.53 | 90.00 | -1273.433 eV | 0.60% | 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.