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) | 10.762 | 7.932 | 21.673 | 90.00 | 113.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.364 | 7.692 | 22.482 | 90.00 | 113.45 | 90.00 | -1126.700 eV | 1.74% | Download CIF |
| MACE-OFF | P21/c (14) | 10.767 | 7.650 | 21.578 | 90.00 | 113.31 | 90.00 | -140414.941 kJ/mol | 0.69% | Download CIF |
| UMA Best | P21/c (14) | 10.768 | 7.932 | 21.681 | 90.00 | 113.45 | 90.00 | -1123.774 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.510 | 7.543 | 22.927 | 90.00 | 114.36 | 90.00 | -1126.755 eV | 2.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.793 | 7.638 | 21.394 | 90.00 | 114.45 | 90.00 | -140415.056 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.966 | 7.739 | 21.467 | 90.00 | 113.96 | 90.00 | -1123.784 eV | 0.93% | 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.