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) | 21.097 | 5.708 | 14.089 | 90.00 | 111.99 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 20.815 | 5.535 | 13.838 | 90.00 | 111.62 | 90.00 | -1027.105 eV | 1.06% | Download CIF |
| MACE-OFF | C2 (5) | 20.916 | 5.612 | 13.497 | 90.00 | 113.37 | 90.00 | -126838.796 kJ/mol | 1.25% | Download CIF |
| UMA Best | C2 (5) | 21.198 | 5.648 | 13.944 | 90.00 | 112.50 | 90.00 | -1023.532 eV | 0.47% | Download CIF |
| GAFF+MACE | C2 (5) | 20.941 | 5.490 | 13.733 | 90.00 | 111.29 | 90.00 | -1027.063 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 20.580 | 5.710 | 13.337 | 90.00 | 113.34 | 90.00 | -126838.862 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | C2 (5) | 20.998 | 5.598 | 14.049 | 90.00 | 111.18 | 90.00 | -1023.516 eV | 0.52% | 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.