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 | P1 (1) | 4.909 | 8.920 | 11.316 | 77.78 | 83.95 | 86.58 | - | - | Download CIF |
| MACE | P1 (1) | 4.778 | 8.918 | 11.748 | 76.88 | 83.32 | 84.85 | -316.161 eV | 1.39% | Download CIF |
| MACE-OFF | P1 (1) | 4.864 | 8.611 | 11.282 | 79.14 | 83.47 | 87.73 | -38935.509 kJ/mol | 1.06% | Download CIF |
| UMA Best | P1 (1) | 4.914 | 8.926 | 11.340 | 77.86 | 83.87 | 86.72 | -315.243 eV | 0.09% | Download CIF |
| GAFF+MACE | P1 (1) | 4.737 | 8.426 | 12.240 | 77.72 | 80.75 | 83.86 | -316.137 eV | 3.42% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 4.816 | 8.329 | 11.702 | 78.54 | 80.98 | 86.81 | -38935.505 kJ/mol | 2.36% | Download CIF |
| GAFF+UMA | P1 (1) | 4.831 | 8.494 | 11.939 | 78.14 | 81.30 | 86.60 | -315.198 eV | 2.26% | 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.