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) | 9.917 | 6.927 | 10.518 | 90.00 | 109.35 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.744 | 6.826 | 10.208 | 90.00 | 108.66 | 90.00 | -450.260 eV | 1.09% | Download CIF |
| MACE-OFF | P21 (4) | 9.447 | 6.824 | 10.287 | 90.00 | 109.91 | 90.00 | -48978.323 kJ/mol | 1.45% | Download CIF |
| UMA Best | P21 (4) | 9.901 | 6.933 | 10.532 | 90.00 | 109.40 | 90.00 | -447.514 eV | 0.07% | Download CIF |
| GAFF+MACE | P21 (4) | 9.407 | 6.888 | 10.130 | 90.00 | 106.90 | 90.00 | -450.273 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.271 | 6.917 | 10.192 | 90.00 | 108.45 | 90.00 | -48978.315 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P21 (4) | 9.432 | 7.116 | 10.354 | 90.00 | 108.21 | 90.00 | -447.480 eV | 1.63% | 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.