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) | 6.869 | 21.053 | 7.152 | 90.00 | 95.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.701 | 21.021 | 6.915 | 90.00 | 96.51 | 90.00 | -662.563 eV | 1.12% | Download CIF |
| MACE-OFF | P21/c (14) | 6.655 | 20.851 | 6.969 | 90.00 | 95.64 | 90.00 | -80538.292 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 6.872 | 21.065 | 7.154 | 90.00 | 95.00 | 90.00 | -659.354 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.864 | 21.305 | 6.692 | 90.00 | 97.14 | 90.00 | -662.521 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.528 | 20.918 | 7.039 | 90.00 | 94.54 | 90.00 | -80538.277 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.788 | 21.480 | 7.168 | 90.00 | 92.24 | 90.00 | -659.174 eV | 0.83% | 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.