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 | P21/c (14) | 11.693 | 9.738 | 7.018 | 90.00 | 106.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.231 | 9.173 | 7.325 | 90.00 | 107.32 | 90.00 | -506.371 eV | 2.43% | Download CIF |
| MACE-OFF | P21/c (14) | 11.254 | 9.459 | 6.892 | 90.00 | 106.83 | 90.00 | -56138.657 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/c (14) | 11.702 | 9.750 | 7.020 | 90.00 | 106.51 | 90.00 | -503.388 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.378 | 9.164 | 7.617 | 90.00 | 99.60 | 90.00 | -506.476 eV | 4.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.592 | 9.378 | 7.087 | 90.00 | 98.70 | 90.00 | -56138.537 kJ/mol | 3.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.703 | 9.559 | 7.283 | 90.00 | 98.55 | 90.00 | -503.308 eV | 3.09% | 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.