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) | 5.813 | 17.239 | 7.299 | 90.00 | 115.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.755 | 17.534 | 7.045 | 90.00 | 116.13 | 90.00 | -443.409 eV | 1.09% | Download CIF |
| MACE-OFF | P21/c (14) | 5.936 | 17.212 | 7.329 | 90.00 | 117.16 | 90.00 | -77641.459 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21/c (14) | 5.864 | 17.420 | 7.395 | 90.00 | 115.16 | 90.00 | -441.296 eV | 0.57% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.437 | 17.681 | 7.110 | 90.00 | 106.28 | 90.00 | -442.918 eV | 2.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.905 | 15.873 | 7.493 | 90.00 | 109.95 | 90.00 | -77641.196 kJ/mol | 2.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.918 | 17.219 | 7.477 | 90.00 | 111.79 | 90.00 | -441.232 eV | 1.07% | 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.