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) | 14.136 | 3.786 | 24.288 | 90.00 | 94.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.101 | 3.902 | 24.413 | 90.00 | 93.43 | 90.00 | -915.712 eV | 0.69% | Download CIF |
| MACE-OFF | P21/c (14) | 14.087 | 3.710 | 23.871 | 90.00 | 93.96 | 90.00 | -109176.056 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21/c (14) | 14.069 | 3.868 | 24.067 | 90.00 | 93.27 | 90.00 | -912.455 eV | 0.66% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.822 | 3.984 | 24.093 | 90.00 | 91.73 | 90.00 | -915.705 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.057 | 3.791 | 23.413 | 90.00 | 92.95 | 90.00 | -109176.103 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.021 | 3.912 | 23.869 | 90.00 | 92.58 | 90.00 | -912.370 eV | 1.11% | 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.