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) | 7.390 | 21.415 | 8.102 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 7.354 | 21.146 | 8.052 | 90.00 | 90.00 | 90.00 | -833.139 eV | 0.39% | Download CIF |
| MACE-OFF | Pna21 (33) | 7.025 | 21.179 | 8.011 | 90.00 | 90.00 | 90.00 | -87335.950 kJ/mol | 1.19% | Download CIF |
| UMA Best | Pna21 (33) | 7.350 | 21.390 | 8.005 | 90.00 | 90.00 | 90.00 | -829.672 eV | 0.31% | Download CIF |
| GAFF+MACE | Pna21 (33) | 7.111 | 21.729 | 7.933 | 90.00 | 90.00 | 90.00 | -833.175 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 7.754 | 19.963 | 7.774 | 90.00 | 90.00 | 90.00 | -87335.870 kJ/mol | 2.63% | Download CIF |
| GAFF+UMA | Pna21 (33) | 7.823 | 20.292 | 7.792 | 90.00 | 90.00 | 90.00 | -829.235 eV | 2.49% | 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.