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) | 17.319 | 10.408 | 21.668 | 90.00 | 127.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.006 | 10.308 | 21.893 | 90.00 | 128.86 | 90.00 | -1997.431 eV | 0.77% | Download CIF |
| MACE-OFF | P21/c (14) | 16.779 | 10.146 | 21.344 | 90.00 | 127.19 | 90.00 | -213912.959 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 17.263 | 10.382 | 21.519 | 90.00 | 127.25 | 90.00 | -1993.934 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.847 | 10.425 | 21.830 | 90.00 | 128.77 | 90.00 | -1997.440 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.600 | 10.290 | 21.022 | 90.00 | 126.98 | 90.00 | -213912.934 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.895 | 10.463 | 21.188 | 90.00 | 127.28 | 90.00 | -1993.937 eV | 0.87% | 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.