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) | 11.329 | 6.999 | 12.817 | 90.00 | 95.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.821 | 6.810 | 12.030 | 90.00 | 93.91 | 90.00 | -680.221 eV | 2.38% | Download CIF |
| MACE-OFF | P21/c (14) | 11.164 | 6.603 | 12.579 | 90.00 | 95.01 | 90.00 | -86018.846 kJ/mol | 1.56% | Download CIF |
| UMA Best | P21/c (14) | 11.331 | 7.000 | 12.819 | 90.00 | 95.65 | 90.00 | -679.081 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.766 | 6.874 | 12.080 | 90.00 | 93.60 | 90.00 | -680.056 eV | 2.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.796 | 7.245 | 12.322 | 90.00 | 94.44 | 90.00 | -86018.395 kJ/mol | 2.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.031 | 7.260 | 12.585 | 90.00 | 94.74 | 90.00 | -678.809 eV | 1.44% | 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.