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 | P-1 (2) | 7.481 | 12.922 | 12.967 | 92.72 | 94.49 | 90.60 | - | - | Download CIF |
| MACE | P-1 (2) | 7.467 | 12.745 | 12.773 | 92.24 | 90.23 | 93.69 | -841.217 eV | 1.23% | Download CIF |
| MACE-OFF | P-1 (2) | 7.478 | 12.786 | 12.854 | 93.85 | 96.28 | 93.08 | -109777.745 kJ/mol | 0.83% | Download CIF |
| UMA Best | P-1 (2) | 7.521 | 12.944 | 13.067 | 92.96 | 94.82 | 90.01 | -838.796 eV | 0.35% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.530 | 12.118 | 13.489 | 88.71 | 85.85 | 86.44 | -840.534 eV | 3.37% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.510 | 12.409 | 13.401 | 94.69 | 91.91 | 101.10 | -109777.613 kJ/mol | 2.68% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.622 | 12.824 | 13.374 | 85.58 | 88.68 | 80.73 | -838.617 eV | 3.08% | 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.