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) | 15.602 | 10.498 | 6.431 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pna21 (33) | 15.602 | 10.498 | 6.431 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pna21 (33) | 15.503 | 10.161 | 6.418 | 90.00 | 90.00 | 90.00 | -77052.892 kJ/mol | 0.67% | Download CIF |
| UMA | Pna21 (33) | 15.610 | 10.501 | 6.436 | 90.00 | 90.00 | 90.00 | -703.430 eV | 0.02% | Download CIF |
| GAFF+MACE | Pna21 (33) | 15.602 | 10.498 | 6.431 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 14.951 | 10.186 | 6.449 | 90.00 | 90.00 | 90.00 | -77052.842 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | Pna21 (33) | 15.257 | 10.402 | 6.478 | 90.00 | 90.00 | 90.00 | -703.245 eV | 0.64% | 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.