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 | C2/c (15) | 28.398 | 10.565 | 12.116 | 90.00 | 97.66 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 29.519 | 9.706 | 11.846 | 90.00 | 92.45 | 90.00 | -2344.630 eV | 2.87% | Download CIF |
| MACE-OFF | C2/c (15) | 27.813 | 10.306 | 12.016 | 90.00 | 98.44 | 90.00 | -297523.049 kJ/mol | 0.96% | Download CIF |
| UMA Best | C2/c (15) | 28.211 | 10.553 | 12.122 | 90.00 | 97.65 | 90.00 | -2329.257 eV | 0.14% | Download CIF |
| GAFF+MACE | C2/c (15) | 29.391 | 9.714 | 11.875 | 90.00 | 91.29 | 90.00 | -2344.765 eV | 2.85% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 27.578 | 10.195 | 12.063 | 90.00 | 97.49 | 90.00 | -297523.292 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | C2/c (15) | 28.161 | 10.459 | 12.046 | 90.00 | 94.84 | 90.00 | -2329.149 eV | 0.66% | 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.