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) | 20.332 | 6.736 | 11.564 | 90.00 | 100.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.290 | 7.257 | 12.333 | 90.00 | 108.24 | 90.00 | -1055.520 eV | 3.93% | Download CIF |
| MACE-OFF | P21/c (14) | 20.000 | 6.564 | 11.228 | 90.00 | 99.47 | 90.00 | -122357.466 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21/c (14) | 20.341 | 6.739 | 11.568 | 90.00 | 100.90 | 90.00 | -1052.436 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 20.062 | 6.639 | 12.297 | 90.00 | 106.47 | 90.00 | -1055.303 eV | 2.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.246 | 6.585 | 11.493 | 90.00 | 97.08 | 90.00 | -122357.393 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 20.342 | 6.727 | 11.637 | 90.00 | 100.74 | 90.00 | -1052.426 eV | 0.15% | 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.