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) | 12.066 | 19.328 | 14.381 | 90.00 | 108.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.767 | 18.959 | 13.845 | 90.00 | 107.85 | 90.00 | -2032.023 eV | 1.39% | Download CIF |
| MACE-OFF | P21/c (14) | 11.870 | 18.969 | 13.888 | 90.00 | 108.86 | 90.00 | -230732.787 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 12.076 | 19.269 | 14.230 | 90.00 | 108.08 | 90.00 | -2024.130 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.728 | 18.699 | 13.807 | 90.00 | 108.72 | 90.00 | -2032.202 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.955 | 18.621 | 13.955 | 90.00 | 109.45 | 90.00 | -230732.807 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.361 | 18.371 | 14.284 | 90.00 | 109.59 | 90.00 | -2024.124 eV | 1.47% | 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.