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) | 5.187 | 14.362 | 19.845 | 90.00 | 93.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.160 | 12.729 | 21.119 | 90.00 | 93.31 | 90.00 | -969.651 eV | 3.06% | Download CIF |
| MACE-OFF | P21/c (14) | 5.162 | 14.027 | 19.044 | 90.00 | 92.85 | 90.00 | -111198.516 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21/c (14) | 5.188 | 14.363 | 19.842 | 90.00 | 93.42 | 90.00 | -965.066 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.179 | 11.536 | 24.367 | 90.00 | 99.58 | 90.00 | -969.329 eV | 7.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.169 | 11.590 | 23.976 | 90.00 | 99.56 | 90.00 | -111197.725 kJ/mol | 7.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.125 | 10.621 | 26.910 | 90.00 | 97.24 | 90.00 | -964.589 eV | 10.83% | 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.