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) | 11.668 | 8.021 | 38.802 | 90.00 | 91.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.742 | 7.951 | 37.483 | 90.00 | 90.28 | 90.00 | -2496.217 eV | 0.96% | Download CIF |
| MACE-OFF | P21/c (14) | 10.669 | 8.305 | 38.965 | 90.00 | 91.93 | 90.00 | -259864.586 kJ/mol | 2.10% | Download CIF |
| UMA | P21/c (14) | 11.652 | 8.125 | 38.678 | 90.00 | 91.26 | 90.00 | -2481.678 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.673 | 7.970 | 37.780 | 90.00 | 91.06 | 90.00 | -2496.062 eV | 0.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.336 | 7.922 | 38.074 | 90.00 | 90.30 | 90.00 | -262848.150 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 11.648 | 8.096 | 38.571 | 90.00 | 91.37 | 90.00 | -2481.644 eV | 0.32% | 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.