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) | 18.481 | 6.167 | 21.669 | 90.00 | 123.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.229 | 6.092 | 21.347 | 90.00 | 120.94 | 90.00 | -1353.501 eV | 0.91% | Download CIF |
| MACE-OFF | P21/c (14) | 18.108 | 6.083 | 21.730 | 90.00 | 123.75 | 90.00 | -157399.817 kJ/mol | 0.64% | Download CIF |
| UMA Best | P21/c (14) | 18.486 | 6.170 | 21.679 | 90.00 | 123.42 | 90.00 | -1349.072 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.335 | 6.068 | 21.228 | 90.00 | 120.63 | 90.00 | -1353.502 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.432 | 6.064 | 21.398 | 90.00 | 123.24 | 90.00 | -157399.641 kJ/mol | 0.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.597 | 6.133 | 21.485 | 90.00 | 122.84 | 90.00 | -1348.974 eV | 0.39% | 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.