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) | 9.977 | 14.657 | 12.512 | 90.00 | 115.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.192 | 14.272 | 12.011 | 90.00 | 117.85 | 90.00 | -1083.250 eV | 1.67% | Download CIF |
| MACE-OFF | P21/c (14) | 9.663 | 14.197 | 12.236 | 90.00 | 115.07 | 90.00 | -122308.319 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21/c (14) | 9.851 | 14.559 | 12.384 | 90.00 | 115.66 | 90.00 | -1078.379 eV | 0.50% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.312 | 13.961 | 12.073 | 90.00 | 117.61 | 90.00 | -1083.225 eV | 2.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.720 | 13.981 | 12.181 | 90.00 | 114.18 | 90.00 | -122308.349 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.880 | 14.460 | 12.367 | 90.00 | 115.48 | 90.00 | -1078.379 eV | 0.59% | 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.