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) | 10.211 | 7.566 | 18.775 | 90.00 | 117.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.104 | 7.472 | 19.073 | 90.00 | 117.28 | 90.00 | -904.912 eV | 0.66% | Download CIF |
| MACE-OFF | P21/c (14) | 10.270 | 7.334 | 18.722 | 90.00 | 117.52 | 90.00 | -105992.273 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21/c (14) | 10.228 | 7.581 | 18.831 | 90.00 | 117.71 | 90.00 | -903.324 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.125 | 7.449 | 19.084 | 90.00 | 117.46 | 90.00 | -904.911 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.361 | 7.275 | 18.836 | 90.00 | 118.42 | 90.00 | -105992.249 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.323 | 7.512 | 18.924 | 90.00 | 118.32 | 90.00 | -903.297 eV | 0.52% | 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.