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) | 11.041 | 25.266 | 7.795 | 90.00 | 103.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.909 | 25.096 | 7.976 | 90.00 | 107.60 | 90.00 | -1425.496 eV | 1.08% | Download CIF |
| MACE-OFF | P21/c (14) | 10.987 | 24.885 | 7.660 | 90.00 | 103.53 | 90.00 | -172500.657 kJ/mol | 0.62% | Download CIF |
| UMA Best | P21/c (14) | 11.049 | 25.281 | 7.797 | 90.00 | 103.51 | 90.00 | -1421.881 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.753 | 25.709 | 7.843 | 90.00 | 102.61 | 90.00 | -1424.624 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.729 | 25.747 | 7.630 | 90.00 | 103.06 | 90.00 | -172500.433 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.756 | 25.984 | 7.813 | 90.00 | 102.18 | 90.00 | -1421.717 eV | 1.06% | 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.