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 | P212121 (19) | 3.839 | 14.425 | 15.243 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 3.675 | 14.448 | 15.357 | 90.00 | 90.00 | 90.00 | -552.360 eV | 0.86% | Download CIF |
| MACE-OFF | P212121 (19) | 3.796 | 14.415 | 15.225 | 90.00 | 90.00 | 90.00 | -80583.574 kJ/mol | 0.21% | Download CIF |
| UMA Best | P212121 (19) | 3.841 | 14.429 | 15.254 | 90.00 | 90.00 | 90.00 | -549.966 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 3.628 | 14.461 | 15.411 | 90.00 | 90.00 | 90.00 | -552.364 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 3.835 | 14.248 | 15.295 | 90.00 | 90.00 | 90.00 | -80583.570 kJ/mol | 0.28% | Download CIF |
| GAFF+UMA | P212121 (19) | 3.895 | 14.229 | 15.424 | 90.00 | 90.00 | 90.00 | -549.933 eV | 0.67% | 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.