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) | 9.541 | 10.262 | 17.283 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 8.940 | 11.162 | 16.778 | 90.00 | 90.00 | 90.00 | -1011.615 eV | 3.00% | Download CIF |
| MACE-OFF | Pna21 (33) | 9.395 | 10.070 | 17.058 | 90.00 | 90.00 | 90.00 | -207864.818 kJ/mol | 0.78% | Download CIF |
| UMA Best | Pna21 (33) | 9.584 | 10.316 | 17.374 | 90.00 | 90.00 | 90.00 | -1011.723 eV | 0.25% | Download CIF |
| GAFF+MACE | Pna21 (33) | 8.944 | 11.158 | 16.776 | 90.00 | 90.00 | 90.00 | -1011.614 eV | 2.99% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 9.326 | 10.090 | 17.100 | 90.00 | 90.00 | 90.00 | -207864.759 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | Pna21 (33) | 9.569 | 10.316 | 17.430 | 90.00 | 90.00 | 90.00 | -1011.698 eV | 0.28% | 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.