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) | 11.154 | 7.546 | 25.707 | 90.00 | 96.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.332 | 7.474 | 24.364 | 90.00 | 95.10 | 90.00 | -1405.852 eV | 1.42% | Download CIF |
| MACE-OFF | P21/c (14) | 10.894 | 7.446 | 24.799 | 90.00 | 97.66 | 90.00 | -147586.220 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21/c (14) | 11.134 | 7.607 | 25.221 | 90.00 | 97.38 | 90.00 | -1400.818 eV | 0.57% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.466 | 7.334 | 24.574 | 90.00 | 93.85 | 90.00 | -1405.860 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.243 | 7.409 | 24.407 | 90.00 | 92.66 | 90.00 | -147585.986 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.479 | 7.411 | 24.870 | 90.00 | 93.10 | 90.00 | -1400.377 eV | 1.64% | 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.