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) | 9.505 | 12.167 | 17.596 | 90.00 | 108.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.429 | 11.815 | 17.604 | 90.00 | 105.60 | 90.00 | -1305.799 eV | 0.88% | Download CIF |
| MACE-OFF | P21/c (14) | 9.669 | 11.686 | 16.520 | 90.00 | 108.52 | 90.00 | -155465.002 kJ/mol | 1.98% | Download CIF |
| UMA Best | P21/c (14) | 9.428 | 12.053 | 17.435 | 90.00 | 108.70 | 90.00 | -1302.014 eV | 0.48% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.531 | 11.784 | 17.446 | 90.00 | 105.29 | 90.00 | -1305.792 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.696 | 11.755 | 16.524 | 90.00 | 109.31 | 90.00 | -155464.914 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.638 | 11.986 | 16.976 | 90.00 | 109.18 | 90.00 | -1301.920 eV | 1.14% | 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.