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 (5) | 21.017 | 8.154 | 13.591 | 90.00 | 104.52 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 20.705 | 8.039 | 13.141 | 90.00 | 108.00 | 90.00 | -1398.339 eV | 1.36% | Download CIF |
| MACE-OFF | C2 (5) | 20.685 | 7.987 | 13.369 | 90.00 | 104.41 | 90.00 | -190123.845 kJ/mol | 0.89% | Download CIF |
| UMA Best | C2 (5) | 21.004 | 8.146 | 13.561 | 90.00 | 104.28 | 90.00 | -1393.096 eV | 0.09% | Download CIF |
| GAFF+MACE | C2 (5) | 21.405 | 8.006 | 12.944 | 90.00 | 111.27 | 90.00 | -1398.346 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 22.582 | 7.731 | 13.193 | 90.00 | 112.30 | 90.00 | -190123.658 kJ/mol | 3.31% | Download CIF |
| GAFF+UMA | C2 (5) | 22.526 | 7.843 | 13.266 | 90.00 | 111.81 | 90.00 | -1392.730 eV | 2.91% | 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.