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) | 20.881 | 6.034 | 14.911 | 90.00 | 110.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 20.770 | 5.978 | 14.839 | 90.00 | 110.36 | 90.00 | -1124.571 eV | 0.32% | Download CIF |
| MACE-OFF | P21/c (14) | 20.710 | 5.992 | 14.959 | 90.00 | 111.05 | 90.00 | -192807.517 kJ/mol | 0.37% | Download CIF |
| UMA | P21/c (14) | 21.155 | 6.096 | 15.102 | 90.00 | 110.33 | 90.00 | -1118.181 eV | 0.61% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.605 | 6.537 | 14.678 | 90.00 | 109.91 | 90.00 | -1125.441 eV | 2.71% | Download CIF |
| GAFF+MACE-OFF Best | P21/c (14) | 20.680 | 6.012 | 14.911 | 90.00 | 110.88 | 90.00 | -192807.440 kJ/mol | 0.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 21.305 | 6.084 | 14.998 | 90.00 | 109.71 | 90.00 | -1118.096 eV | 0.63% | 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.