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) | 18.370 | 4.870 | 24.616 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pna21 (33) | 18.370 | 4.870 | 24.616 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pna21 (33) | 17.939 | 4.754 | 23.954 | 90.00 | 90.00 | 90.00 | -170228.422 kJ/mol | 1.24% | Download CIF |
| UMA | Pna21 (33) | 18.389 | 4.771 | 24.247 | 90.00 | 90.00 | 90.00 | -1397.158 eV | 0.61% | Download CIF |
| GAFF+MACE | Pna21 (33) | 19.444 | 4.338 | 24.330 | 90.00 | 90.00 | 90.00 | -1398.153 eV | 2.99% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 19.087 | 4.251 | 24.632 | 90.00 | 90.00 | 90.00 | -170228.191 kJ/mol | 2.78% | Download CIF |
| GAFF+UMA | Pna21 (33) | 19.118 | 4.476 | 25.023 | 90.00 | 90.00 | 90.00 | -1396.899 eV | 2.30% | 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.