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) | 3.744 | 7.100 | 29.429 | 90.00 | 94.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.725 | 7.098 | 28.392 | 90.00 | 94.76 | 90.00 | -486.670 eV | 0.73% | Download CIF |
| MACE-OFF Best | P21/c (14) | 3.753 | 7.126 | 29.490 | 90.00 | 93.59 | 90.00 | -64099.422 kJ/mol | 0.19% | Download CIF |
| UMA | P21/c (14) | 3.856 | 7.133 | 29.544 | 90.00 | 94.03 | 90.00 | -487.017 eV | 0.66% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.702 | 7.231 | 28.018 | 90.00 | 93.94 | 90.00 | -486.669 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.763 | 7.299 | 28.945 | 90.00 | 90.36 | 90.00 | -64099.427 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.887 | 7.235 | 29.121 | 90.00 | 92.13 | 90.00 | -487.005 eV | 1.32% | 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.