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 | Pna21 (33) | 6.097 | 7.583 | 18.263 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 6.115 | 7.578 | 18.140 | 90.00 | 90.00 | 90.00 | -568.764 eV | 0.17% | Download CIF |
| MACE-OFF | Pna21 (33) | 5.622 | 7.716 | 18.180 | 90.00 | 90.00 | 90.00 | -57709.466 kJ/mol | 1.67% | Download CIF |
| UMA Best | Pna21 (33) | 6.103 | 7.588 | 18.287 | 90.00 | 90.00 | 90.00 | -564.410 eV | 0.05% | Download CIF |
| GAFF+MACE | Pna21 (33) | 5.836 | 7.627 | 19.042 | 90.00 | 90.00 | 90.00 | -568.522 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 5.621 | 7.416 | 19.036 | 90.00 | 90.00 | 90.00 | -57709.288 kJ/mol | 2.38% | Download CIF |
| GAFF+UMA | Pna21 (33) | 5.855 | 7.615 | 19.119 | 90.00 | 90.00 | 90.00 | -564.321 eV | 1.51% | 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.