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) | 7.208 | 5.724 | 12.254 | 90.00 | 101.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.522 | 5.487 | 12.451 | 90.00 | 94.90 | 90.00 | -288.125 eV | 2.25% | Download CIF |
| MACE-OFF | P21/c (14) | 7.127 | 5.656 | 11.995 | 90.00 | 100.23 | 90.00 | -54554.697 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21/c (14) | 7.218 | 5.755 | 12.293 | 90.00 | 100.96 | 90.00 | -287.891 eV | 0.17% | Download CIF |
| GAFF+MACE | P21 (4) | 7.198 | 7.388 | 9.643 | 90.00 | 103.79 | 90.00 | -289.032 eV | 8.68% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.347 | 6.030 | 10.670 | 90.00 | 90.69 | 90.00 | -54554.128 kJ/mol | 4.32% | Download CIF |
| GAFF+UMA | P21 (4) | 7.122 | 6.192 | 11.462 | 90.00 | 91.41 | 90.00 | -287.632 eV | 3.53% | 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.