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) | 6.361 | 4.643 | 31.047 | 90.00 | 97.58 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 6.334 | 4.628 | 30.997 | 90.00 | 97.82 | 90.00 | -645.646 eV | 0.18% | Download CIF |
| MACE-OFF | P21/c (14) | 6.332 | 4.627 | 30.697 | 90.00 | 99.16 | 90.00 | -90357.201 kJ/mol | 0.47% | Download CIF |
| UMA | P21/c (14) | 6.388 | 4.655 | 31.171 | 90.00 | 97.57 | 90.00 | -644.878 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.372 | 4.593 | 30.905 | 90.00 | 99.54 | 90.00 | -645.630 eV | 0.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.436 | 4.566 | 30.905 | 90.00 | 99.79 | 90.00 | -90357.184 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.512 | 4.599 | 31.184 | 90.00 | 98.01 | 90.00 | -644.870 eV | 0.67% | 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.