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) | 15.671 | 5.807 | 18.776 | 90.00 | 111.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.676 | 5.751 | 17.816 | 90.00 | 109.57 | 90.00 | -1085.371 eV | 1.22% | Download CIF |
| MACE-OFF | P21/c (14) | 15.056 | 5.678 | 18.159 | 90.00 | 112.38 | 90.00 | -112379.952 kJ/mol | 1.63% | Download CIF |
| UMA Best | P21/c (14) | 15.586 | 5.833 | 18.492 | 90.00 | 111.70 | 90.00 | -1080.238 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.461 | 5.588 | 18.748 | 90.00 | 109.20 | 90.00 | -1085.017 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.900 | 5.620 | 18.774 | 90.00 | 112.51 | 90.00 | -112379.859 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.444 | 5.685 | 18.980 | 90.00 | 110.63 | 90.00 | -1080.184 eV | 0.87% | 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.