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) | 7.552 | 16.296 | 16.782 | 90.00 | 107.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.438 | 16.251 | 16.575 | 90.00 | 107.92 | 90.00 | -1331.922 eV | 0.52% | Download CIF |
| MACE-OFF | P21/c (14) | 7.493 | 16.009 | 16.642 | 90.00 | 107.76 | 90.00 | -149633.381 kJ/mol | 0.57% | Download CIF |
| UMA Best | P21/c (14) | 7.554 | 16.300 | 16.787 | 90.00 | 107.71 | 90.00 | -1326.928 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.308 | 16.547 | 16.428 | 90.00 | 107.63 | 90.00 | -1331.962 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.493 | 16.045 | 16.470 | 90.00 | 106.93 | 90.00 | -149633.328 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.625 | 16.374 | 16.546 | 90.00 | 106.43 | 90.00 | -1326.893 eV | 0.59% | 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.