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) | 20.312 | 10.543 | 7.076 | 90.00 | 95.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.958 | 10.461 | 7.007 | 90.00 | 91.84 | 90.00 | -1010.090 eV | 0.89% | Download CIF |
| MACE-OFF | P21/c (14) | 20.213 | 10.431 | 6.980 | 90.00 | 96.05 | 90.00 | -134329.713 kJ/mol | 0.56% | Download CIF |
| UMA Best | P21/c (14) | 20.329 | 10.556 | 7.171 | 90.00 | 95.09 | 90.00 | -1007.067 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 20.285 | 10.483 | 6.931 | 90.00 | 91.85 | 90.00 | -1010.113 eV | 0.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 20.749 | 10.168 | 6.992 | 90.00 | 92.57 | 90.00 | -134329.454 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 20.876 | 10.257 | 7.251 | 90.00 | 90.12 | 90.00 | -1006.610 eV | 1.80% | 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.