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) | 10.572 | 6.466 | 15.084 | 90.00 | 119.88 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 10.460 | 6.439 | 14.986 | 90.00 | 119.91 | 90.00 | -567.533 eV | 0.36% | Download CIF |
| MACE-OFF | P21/c (14) | 10.923 | 6.503 | 15.590 | 90.00 | 125.38 | 90.00 | -112257.974 kJ/mol | 1.71% | Download CIF |
| UMA | P21/c (14) | 10.695 | 6.538 | 15.234 | 90.00 | 119.73 | 90.00 | -563.244 eV | 0.56% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.987 | 6.443 | 15.274 | 90.00 | 125.94 | 90.00 | -567.259 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.223 | 6.386 | 15.899 | 90.00 | 128.03 | 90.00 | -112257.807 kJ/mol | 2.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.261 | 6.525 | 15.307 | 90.00 | 124.16 | 90.00 | -563.050 eV | 1.88% | 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.