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) | 7.641 | 8.447 | 11.001 | 80.33 | 74.23 | 68.75 | - | - | Download CIF |
| MACE | P1 (1) | 7.529 | 8.437 | 10.854 | 80.20 | 74.12 | 68.56 | -435.846 eV | 0.52% | Download CIF |
| MACE-OFF | P1 (1) | 7.406 | 8.140 | 10.907 | 78.85 | 74.06 | 68.26 | -44881.667 kJ/mol | 1.46% | Download CIF |
| UMA Best | P1 (1) | 7.648 | 8.447 | 11.015 | 80.31 | 74.23 | 68.74 | -434.134 eV | 0.04% | Download CIF |
| GAFF+MACE | P1 (1) | 7.596 | 8.699 | 10.822 | 90.22 | 107.39 | 115.61 | -435.853 eV | 9.19% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 7.473 | 8.285 | 10.931 | 76.19 | 73.35 | 65.33 | -44881.650 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P1 (1) | 7.705 | 8.611 | 11.040 | 76.86 | 73.32 | 64.63 | -434.103 eV | 1.31% | 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.