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 | P-1 (2) | 7.734 | 9.307 | 15.624 | 97.91 | 94.30 | 102.95 | - | - | Download CIF |
| MACE | P-1 (2) | 7.525 | 9.118 | 15.181 | 98.08 | 95.14 | 103.24 | -711.229 eV | 1.38% | Download CIF |
| MACE-OFF | P-1 (2) | 7.532 | 9.171 | 15.543 | 98.27 | 93.92 | 102.80 | -83164.258 kJ/mol | 0.85% | Download CIF |
| UMA Best | P-1 (2) | 7.735 | 9.310 | 15.633 | 97.92 | 94.31 | 102.93 | -706.181 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.426 | 9.194 | 15.173 | 97.96 | 95.67 | 103.59 | -711.223 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.512 | 9.172 | 15.746 | 98.30 | 93.83 | 102.52 | -83164.233 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.643 | 9.274 | 15.841 | 98.17 | 93.75 | 102.36 | -706.090 eV | 0.61% | 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.