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) | 19.220 | 13.335 | 15.240 | 90.00 | 92.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.335 | 13.171 | 15.120 | 90.00 | 93.04 | 90.00 | -2725.183 eV | 0.46% | Download CIF |
| MACE-OFF | P21/c (14) | 19.108 | 13.291 | 15.222 | 90.00 | 92.94 | 90.00 | -338212.717 kJ/mol | 0.19% | Download CIF |
| UMA Best | P21/c (14) | 19.222 | 13.337 | 15.242 | 90.00 | 92.76 | 90.00 | -2713.598 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.534 | 13.350 | 15.778 | 90.00 | 128.07 | 90.00 | -1363.013 eV | 10.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.407 | 13.571 | 14.988 | 90.00 | 93.37 | 90.00 | -338212.906 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.520 | 13.602 | 15.221 | 90.00 | 93.08 | 90.00 | -2712.717 eV | 0.99% | 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.