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) | 17.209 | 13.963 | 14.878 | 90.00 | 111.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.076 | 13.899 | 14.575 | 90.00 | 110.84 | 90.00 | -2170.394 eV | 0.64% | Download CIF |
| MACE-OFF | P21/c (14) | 16.921 | 13.586 | 14.589 | 90.00 | 112.55 | 90.00 | -248082.582 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21/c (14) | 17.097 | 13.786 | 14.859 | 90.00 | 111.62 | 90.00 | -2163.274 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.926 | 14.607 | 14.126 | 90.00 | 108.36 | 90.00 | -2171.026 eV | 3.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.451 | 13.731 | 14.408 | 90.00 | 109.44 | 90.00 | -248082.529 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.489 | 13.858 | 14.672 | 90.00 | 109.58 | 90.00 | -2163.459 eV | 1.26% | 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.