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) | 19.561 | 3.870 | 11.969 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 19.492 | 3.881 | 11.866 | 90.00 | 90.00 | 90.00 | -574.050 eV | 0.25% | Download CIF |
| MACE-OFF | Pna21 (33) | 19.498 | 3.665 | 11.949 | 90.00 | 90.00 | 90.00 | -76100.419 kJ/mol | 0.96% | Download CIF |
| UMA Best | Pna21 (33) | 19.506 | 3.849 | 11.893 | 90.00 | 90.00 | 90.00 | -572.908 eV | 0.24% | Download CIF |
| GAFF+MACE | Pna21 (33) | 19.313 | 3.923 | 11.855 | 90.00 | 90.00 | 90.00 | -574.084 eV | 0.60% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 19.811 | 3.628 | 11.917 | 90.00 | 90.00 | 90.00 | -76100.427 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | Pna21 (33) | 19.958 | 3.776 | 11.895 | 90.00 | 90.00 | 90.00 | -572.882 eV | 0.85% | 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.