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) | 11.235 | 20.117 | 14.176 | 90.00 | 92.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.306 | 20.013 | 14.023 | 90.00 | 91.93 | 90.00 | -2088.635 eV | 0.39% | Download CIF |
| MACE-OFF | P21/c (14) | 10.942 | 19.775 | 13.634 | 90.00 | 91.87 | 90.00 | -191447.761 kJ/mol | 1.38% | Download CIF |
| UMA Best | P21/c (14) | 11.225 | 20.088 | 14.169 | 90.00 | 92.10 | 90.00 | -2081.191 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.351 | 20.206 | 13.845 | 90.00 | 92.08 | 90.00 | -2088.476 eV | 0.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.093 | 20.131 | 13.525 | 90.00 | 92.08 | 90.00 | -191447.460 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.247 | 20.187 | 14.006 | 90.00 | 92.25 | 90.00 | -2081.023 eV | 0.29% | 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.