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) | 19.549 | 3.871 | 11.970 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 19.485 | 3.882 | 11.864 | 90.00 | 90.00 | 90.00 | -574.049 eV | 0.25% | Download CIF |
| MACE-OFF | Pna21 (33) | 19.514 | 3.662 | 11.946 | 90.00 | 90.00 | 90.00 | -76100.419 kJ/mol | 0.96% | Download CIF |
| UMA Best | Pna21 (33) | 19.499 | 3.850 | 11.895 | 90.00 | 90.00 | 90.00 | -572.908 eV | 0.24% | Download CIF |
| GAFF+MACE | Pna21 (33) | 19.317 | 3.923 | 11.855 | 90.00 | 90.00 | 90.00 | -574.083 eV | 0.58% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 19.821 | 3.627 | 11.918 | 90.00 | 90.00 | 90.00 | -76100.427 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | Pna21 (33) | 19.952 | 3.779 | 11.885 | 90.00 | 90.00 | 90.00 | -572.883 eV | 0.86% | 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.