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) | 8.061 | 12.449 | 11.132 | 90.00 | 109.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.888 | 12.319 | 10.958 | 90.00 | 110.18 | 90.00 | -722.288 eV | 0.83% | Download CIF |
| MACE-OFF | P21/c (14) | 7.995 | 12.330 | 11.016 | 90.00 | 111.11 | 90.00 | -81043.832 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21/c (14) | 8.027 | 12.447 | 11.112 | 90.00 | 109.88 | 90.00 | -719.203 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.803 | 12.185 | 11.132 | 90.00 | 111.36 | 90.00 | -722.278 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.940 | 12.183 | 11.169 | 90.00 | 111.62 | 90.00 | -81043.868 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.851 | 12.357 | 11.337 | 90.00 | 109.24 | 90.00 | -719.179 eV | 0.91% | 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.