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) | 9.062 | 11.432 | 17.831 | 90.00 | 109.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.969 | 11.251 | 17.447 | 90.00 | 109.10 | 90.00 | -1101.142 eV | 0.87% | Download CIF |
| MACE-OFF | P21/c (14) | 8.495 | 11.389 | 17.899 | 90.00 | 109.51 | 90.00 | -141945.835 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 9.053 | 11.435 | 17.831 | 90.00 | 109.77 | 90.00 | -1095.152 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.720 | 11.443 | 17.333 | 90.00 | 109.78 | 90.00 | -1100.876 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.443 | 11.474 | 17.911 | 90.00 | 109.49 | 90.00 | -141945.847 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.862 | 11.412 | 17.179 | 90.00 | 107.02 | 90.00 | -1095.178 eV | 1.27% | 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.