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 (4) | 8.165 | 6.662 | 16.971 | 90.00 | 100.28 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.989 | 6.727 | 16.142 | 90.00 | 102.44 | 90.00 | -598.670 eV | 1.54% | Download CIF |
| MACE-OFF | P21 (4) | 7.997 | 6.421 | 16.707 | 90.00 | 100.82 | 90.00 | -68403.010 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21 (4) | 8.168 | 6.653 | 16.967 | 90.00 | 100.20 | 90.00 | -595.574 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 7.970 | 6.656 | 16.354 | 90.00 | 103.64 | 90.00 | -598.605 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.983 | 6.434 | 16.621 | 90.00 | 100.59 | 90.00 | -68402.996 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21 (4) | 8.124 | 6.631 | 16.859 | 90.00 | 100.09 | 90.00 | -595.515 eV | 0.29% | 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.