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) | 12.143 | 10.835 | 19.747 | 90.00 | 101.29 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.908 | 10.709 | 19.447 | 90.00 | 102.43 | 90.00 | -1742.440 eV | 0.87% | Download CIF |
| MACE-OFF | P21 (4) | 11.527 | 10.392 | 19.870 | 90.00 | 102.43 | 90.00 | -137366.680 kJ/mol | 1.74% | Download CIF |
| UMA | P21 (4) | 11.805 | 10.692 | 19.737 | 90.00 | 101.88 | 90.00 | -1735.168 eV | 0.75% | Download CIF |
| GAFF+MACE | P21 (4) | 11.948 | 10.715 | 19.392 | 90.00 | 102.18 | 90.00 | -1742.468 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.732 | 10.461 | 19.613 | 90.00 | 101.72 | 90.00 | -137366.566 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA Best | P21 (4) | 11.902 | 10.650 | 19.644 | 90.00 | 101.69 | 90.00 | -1735.163 eV | 0.74% | 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.