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 (4) | 17.879 | 4.666 | 18.632 | 90.00 | 114.80 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 17.978 | 4.023 | 20.247 | 90.00 | 115.44 | 90.00 | -954.303 eV | 3.89% | Download CIF |
| MACE-OFF | P21 (4) | 17.552 | 4.828 | 17.765 | 90.00 | 115.79 | 90.00 | -130018.466 kJ/mol | 1.75% | Download CIF |
| UMA Best | P21 (4) | 17.958 | 4.689 | 18.735 | 90.00 | 114.84 | 90.00 | -949.565 eV | 0.25% | Download CIF |
| GAFF+MACE | P21 (4) | 17.966 | 4.036 | 20.281 | 90.00 | 115.45 | 90.00 | -954.296 eV | 3.87% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 17.809 | 4.756 | 17.981 | 90.00 | 115.58 | 90.00 | -130018.388 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21 (4) | 17.924 | 4.484 | 19.726 | 90.00 | 114.49 | 90.00 | -949.425 eV | 1.70% | 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.