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) | 6.330 | 4.993 | 16.388 | 90.00 | 97.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.235 | 5.084 | 15.506 | 90.00 | 99.82 | 90.00 | -322.869 eV | 1.70% | Download CIF |
| MACE-OFF | P21/c (14) | 6.202 | 4.829 | 15.739 | 90.00 | 97.41 | 90.00 | -54688.237 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21/c (14) | 6.361 | 5.009 | 16.398 | 90.00 | 97.20 | 90.00 | -320.600 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.605 | 5.502 | 14.925 | 90.00 | 111.36 | 90.00 | -322.510 eV | 5.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.235 | 4.783 | 15.702 | 90.00 | 97.59 | 90.00 | -54688.239 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.245 | 5.741 | 15.051 | 90.00 | 94.80 | 90.00 | -320.322 eV | 4.30% | 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.