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) | 7.704 | 13.472 | 13.613 | 90.00 | 117.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.492 | 13.182 | 13.312 | 90.00 | 114.40 | 90.00 | -853.139 eV | 1.46% | Download CIF |
| MACE-OFF | P21/c (14) | 7.757 | 13.187 | 13.403 | 90.00 | 117.80 | 90.00 | -97253.413 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21/c (14) | 7.705 | 13.464 | 13.613 | 90.00 | 117.30 | 90.00 | -850.638 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.238 | 13.295 | 12.980 | 90.00 | 108.52 | 90.00 | -853.192 eV | 2.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.754 | 13.095 | 12.783 | 90.00 | 112.21 | 90.00 | -97253.374 kJ/mol | 2.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.511 | 13.402 | 13.091 | 90.00 | 105.24 | 90.00 | -850.304 eV | 2.27% | 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.