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) | 7.418 | 17.300 | 8.354 | 90.00 | 123.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.229 | 17.180 | 8.127 | 90.00 | 123.56 | 90.00 | -630.373 eV | 0.99% | Download CIF |
| MACE-OFF | P21/c (14) | 7.170 | 16.815 | 8.060 | 90.00 | 121.20 | 90.00 | -75973.341 kJ/mol | 1.83% | Download CIF |
| UMA Best | P21/c (14) | 7.373 | 17.271 | 8.309 | 90.00 | 123.47 | 90.00 | -628.353 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.179 | 17.487 | 8.049 | 90.00 | 123.41 | 90.00 | -630.327 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.581 | 18.071 | 8.054 | 90.00 | 120.12 | 90.00 | -75973.260 kJ/mol | 3.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.064 | 18.322 | 8.011 | 90.00 | 120.85 | 90.00 | -627.994 eV | 2.72% | 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.